2-(2-amino-4-nitroanilino)benzonitrile

C13H10N4O2 — CID 62506951

IUPAC2-(2-amino-4-nitroanilino)benzonitrile
SMILESN#Cc1ccccc1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H10N4O2/c14-8-9-3-1-2-4-12(9)16-13-6-5-10(17(18)19)7-11(13)15/h1-7,16H,15H2
InChIKeyVMVACYRZSKCJAH-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.79
Rot. Bonds3

About 2-(2-amino-4-nitroanilino)benzonitrile

2-(2-amino-4-nitroanilino)benzonitrile (PubChem CID 62506951) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(2-amino-4-nitroanilino)benzonitrile.

Molecular Properties

Compound Name2-(2-amino-4-nitroanilino)benzonitrile
PubChem CID62506951
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name2-(2-amino-4-nitroanilino)benzonitrile
SMILESN#Cc1ccccc1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H10N4O2/c14-8-9-3-1-2-4-12(9)16-13-6-5-10(17(18)19)7-11(13)15/h1-7,16H,15H2
InChIKeyVMVACYRZSKCJAH-UHFFFAOYSA-N
XLogP2.79
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-N-(2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079927
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726
4-(2-amino-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 107787174
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
4-nitro-1-N-(2-propylphenyl)benzene-1,2-diamine
CID 62507468
2-hydrazinyl-5-nitroaniline
CID 130769325
2-N-(4-nitrophenyl)benzene-1,2-diamine
CID 13095074
2-(2-amino-5-chloroanilino)benzonitrile
CID 113315594
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 62508111
1-N-(2,5-dibromophenyl)-4-nitrobenzene-1,2-diamine
CID 62507466
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-nitroanilino)benzonitrile?
The IUPAC name of 2-(2-amino-4-nitroanilino)benzonitrile (CID 62506951) is 2-(2-amino-4-nitroanilino)benzonitrile.
What is the SMILES notation for 2-(2-amino-4-nitroanilino)benzonitrile?
The canonical SMILES for 2-(2-amino-4-nitroanilino)benzonitrile is N#Cc1ccccc1Nc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-(2-amino-4-nitroanilino)benzonitrile?
The InChIKey is VMVACYRZSKCJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-8-9-3-1-2-4-12(9)16-13-6-5-10(17(18)19)7-11(13)15/h1-7,16H,15H2.
What are the key properties of 2-(2-amino-4-nitroanilino)benzonitrile?
2-(2-amino-4-nitroanilino)benzonitrile has a molecular weight of 254.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-nitroanilino)benzonitrile is sourced from PubChem (CID 62506951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).