2-(2-amino-4-nitroanilino)-6-methylbenzonitrile

C14H12N4O2 — CID 107802726

IUPAC2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cc2N)c1C#N
InChIInChI=1S/C14H12N4O2/c1-9-3-2-4-13(11(9)8-15)17-14-6-5-10(18(19)20)7-12(14)16/h2-7,17H,16H2,1H3
InChIKeyMQGYKYRVMICFLA-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.10
Rot. Bonds3

About 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile

2-(2-amino-4-nitroanilino)-6-methylbenzonitrile (PubChem CID 107802726) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
PubChem CID107802726
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cc2N)c1C#N
InChIInChI=1S/C14H12N4O2/c1-9-3-2-4-13(11(9)8-15)17-14-6-5-10(18(19)20)7-12(14)16/h2-7,17H,16H2,1H3
InChIKeyMQGYKYRVMICFLA-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

2-(2-amino-4-nitroanilino)benzonitrile
CID 62506951
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile
CID 107802648
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079971
1-N-(2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079927
1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801897
4-(2-amino-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 107787174
4-nitro-1-N-(2-propylphenyl)benzene-1,2-diamine
CID 62507468
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 82761474

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile?
The IUPAC name of 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile (CID 107802726) is 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile.
What is the SMILES notation for 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile?
The canonical SMILES for 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile is Cc1cccc(Nc2ccc([N+](=O)[O-])cc2N)c1C#N.
What is the InChIKey of 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile?
The InChIKey is MQGYKYRVMICFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-3-2-4-13(11(9)8-15)17-14-6-5-10(18(19)20)7-12(14)16/h2-7,17H,16H2,1H3.
What are the key properties of 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile?
2-(2-amino-4-nitroanilino)-6-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 2-(2-amino-4-nitroanilino)-6-methylbenzonitrile is sourced from PubChem (CID 107802726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).