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Reference substances

Reference substances

Currently viewing:
IUPAC name:
5-[(3,4-dichlorophenyl)azo]-1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxonicotinonitrile

Inventory

EC number:
280-322-8
EC name:
5-[(3,4-dichlorophenyl)azo]-1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxonicotinonitrile
CAS number:
83249-52-9
CAS number:
83249-52-9
Synonyms
Names:
3-Pyridinecarbonitrile, 5-[(3,4-dichlorophenyl)azo] -1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-
3-Pyridinecarbonitrile, 5-[(3,4-dichlorophenyl)azo]-1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-
Identifier:
CAS number
83249-52-9
Identifier:
IUPAC name
5-[(3,4-dichlorophenyl)azo]-1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxonicotinonitrile
Identifier:
IUPAC name
5-[(3,4-dichlorophenyl)azo]-1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxonicotinonitrile
Identifier:
IUPAC name
5-[(E)-2-(3,4-dichlorophenyl)diazen-1-yl]-6-hydroxy-1,4-dimethyl-2- oxo-1,2-dihydropyridine-3carbonitrile
Identifier:
other: SMILES notation
CN1C(=C(\N=N\c2ccc(Cl)c(Cl)c2)C(=C(C#N)C1=O)C)O
Identifier:
other: SMILES notation
CN1C(O)=C(N=NC2=C(C=C(Cl)C=C2)[N+]([O-])=O)C(C)=C(C#N)C1=O
Identifier:
other: SMILES notation
Cc1c(\N=N\c2ccc(Cl)c(Cl)c2)c(O)n(C)c(=O)c1C#N
Identifier:
other: InChl
InChI=1S/C14H10Cl2N4O2/c1-7-9(6-17)13(21)20(2)14(22)12(7)19-18-8-3-4-10(15)11(16)5-8/h3-5,22H,1-2H3/b19-18+ AuxInfo=1/0/N:21,20,14,13,16,1,6,15,2,12,11,8,5,7,18,17,3,9,10,4,22,19/rA:22CCNNCCCCNNCCCCCCClClOCCO/rB:s1;t1;;s2s4;d+2;s4;s6d-7;;s8d+9;;s11;d-12;s13;s9d+14;d-11s15;s11;s12;s7;s4;s6;d5;/rC:10.78,-4.6667,0;9.38,-3.8733,0;12.0867,-3.8733,0;8.0733,-1.54,0;9.38,-2.3333,0;8.0733,-4.6667,0;6.72,-2.3333,0;6.72,-3.8733,0;5.3667,-6.2533,0;5.3667,-4.6667,0;1.3533,-7,0;1.3533,-8.54,0;2.66,-9.3333,0;4.0133,-8.5867,0;4.0133,-7,0;2.7067,-6.2067,0;0,-6.2067,0;0,-9.3333,0;5.3667,-1.54,0;8.0733,0,0;8.0733,-6.2067,0;10.7333,-1.54,0;
Identifier:
other: InChl
InChI=1S/C14H10ClN5O4/c1-7-9(6-16)13(21)19(2)14(22)12(7)18-17-10-4-3-8(15)5-11(10)20(23)24/h3-5,22H,1-2H3 AuxInfo=1/0/N:11,10,19,20,17,7,4,18,3,15,16,5,2,6,24,8,14,13,1,21,9,12,22,23/E:(23,24)/CRV:20.5/rA:24NCCCCCCNOCCONNCCCCCCN+OO-Cl/rB:s1;s2;d3;s4;s1d5;s3;t7;d2;s1;s4;s6;v5;d?13;s14;d15;s16;d17;s18;s15d19;s16;d21;s21;s18;/rC:2.6674,-4.62,0;4.001,-5.39,0;4.001,-6.93,0;2.6674,-7.7,0;1.3337,-6.93,0;1.3337,-5.39,0;5.3347,-7.7,0;6.6684,-8.47,0;5.3347,-4.62,0;2.6674,-3.08,0;2.6674,-9.24,0;0,-4.62,0;0,-7.7,0;0,-9.24,0;-1.3337,-10.01,0;-1.3337,-11.55,0;-2.6674,-12.32,0;-4.001,-11.55,0;-4.001,-10.01,0;-2.6674,-9.24,0;0,-12.32,0;0,-13.86,0;1.3337,-11.55,0;-5.3347,-12.32,0;
Identifier:
other: SMILES notation
OC(N1C)=C(/N=N/C2=CC=C(Cl)C(Cl)=C2)C(C)=C(C#N)C1=O
Identifier:
other: InChl
OHXVEPRYGPIKAN-VHEBQXMUSA-N
5-[(3,4-dichlorophenyl)diazenyl]-6-hydroxy-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Molecular and structural information

Molecular formula:
C14H10Cl2N4O2
Molecular weight:
337.161
SMILES notation:
O=C2C(/C#N)=C(/C)\C(\N=Nc1ccc(Cl)c(Cl)c1)=C(\O)N2C
InChl:
InChI=1/C14H10Cl2N4O2/c1-7-9(6-17)13(21)20(2)14(22)12(7)19-18-8-3-4-10(15)11(16)5-8/h3-5,22H,1-2H3
Structural formula:
Chemical structure

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