3-(2-amino-4-nitroanilino)-4-methylbenzonitrile

C14H12N4O2 — CID 62508466

IUPAC3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H12N4O2/c1-9-2-3-10(8-15)6-14(9)17-13-5-4-11(18(19)20)7-12(13)16/h2-7,17H,16H2,1H3
InChIKeyGPGHFZLVAODKOY-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.10
Rot. Bonds3

About 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile

3-(2-amino-4-nitroanilino)-4-methylbenzonitrile (PubChem CID 62508466) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
PubChem CID62508466
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H12N4O2/c1-9-2-3-10(8-15)6-14(9)17-13-5-4-11(18(19)20)7-12(13)16/h2-7,17H,16H2,1H3
InChIKeyGPGHFZLVAODKOY-UHFFFAOYSA-N
XLogP3.10
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.10
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-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
CID 63462861
2-(2-amino-4-nitroanilino)benzonitrile
CID 62506951
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079971
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
4-(2-amino-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 107787174
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 82761474

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile?
The IUPAC name of 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile (CID 62508466) is 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile?
The canonical SMILES for 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile?
The InChIKey is GPGHFZLVAODKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-2-3-10(8-15)6-14(9)17-13-5-4-11(18(19)20)7-12(13)16/h2-7,17H,16H2,1H3.
What are the key properties of 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile?
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile has a molecular weight of 268.28 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-nitroanilino)-4-methylbenzonitrile is sourced from PubChem (CID 62508466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).