3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile

C15H10N6O2 — CID 139626752

IUPAC3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(CN)ccc(/N=N/c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C15H10N6O2/c16-7-10-4-5-15(14(9-18)13(10)8-17)20-19-11-2-1-3-12(6-11)21(22)23/h1-6H,7,16H2/b20-19+
InChIKeyBJLBVEBPHMAHPZ-FMQUCBEESA-N
MW306.29 g/mol
LogP3.21
Rot. Bonds4

About 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile

3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile (PubChem CID 139626752) has the molecular formula C15H10N6O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile
PubChem CID139626752
Molecular FormulaC15H10N6O2
Molecular Weight306.29 g/mol
Exact Mass306.09
IUPAC Name3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(CN)ccc(/N=N/c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C15H10N6O2/c16-7-10-4-5-15(14(9-18)13(10)8-17)20-19-11-2-1-3-12(6-11)21(22)23/h1-6H,7,16H2/b20-19+
InChIKeyBJLBVEBPHMAHPZ-FMQUCBEESA-N
XLogP3.21
TPSA141.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile
CID 139626772
bis(3-nitrophenyl)diazene
CID 10858607
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
3,6-bis(aminomethyl)benzene-1,2-dicarbonitrile
CID 70206262
2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 3416204
4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 118828721
2-(3-nitrophenyl)guanidine
CID 15667866
4-[(3-nitrophenyl)diazenyl]-6-phenoxybenzene-1,3-diamine
CID 163625810
3-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015341
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
1-methyl-3-[(3-nitrophenyl)diazenyl]quinolin-2-one
CID 71327652
2-(aminomethyl)-4-nitrophenol
CID 2115073

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile (CID 139626752) is 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile is N#Cc1c(CN)ccc(/N=N/c2cccc([N+](=O)[O-])c2)c1C#N.
What is the InChIKey of 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile?
The InChIKey is BJLBVEBPHMAHPZ-FMQUCBEESA-N. The full InChI is InChI=1S/C15H10N6O2/c16-7-10-4-5-15(14(9-18)13(10)8-17)20-19-11-2-1-3-12(6-11)21(22)23/h1-6H,7,16H2/b20-19+.
What are the key properties of 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile?
3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile has a molecular weight of 306.29 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139626752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).