2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile

C15H13N3O2 — CID 107803143

IUPAC2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
SMILESCc1cccc(NCc2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C15H13N3O2/c1-11-3-2-4-15(14(11)9-16)17-10-12-5-7-13(8-6-12)18(19)20/h2-8,17H,10H2,1H3
InChIKeyNIABIWNYDSHSNB-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.39
Rot. Bonds4

About 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile

2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile (PubChem CID 107803143) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
PubChem CID107803143
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
SMILESCc1cccc(NCc2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C15H13N3O2/c1-11-3-2-4-15(14(11)9-16)17-10-12-5-7-13(8-6-12)18(19)20/h2-8,17H,10H2,1H3
InChIKeyNIABIWNYDSHSNB-UHFFFAOYSA-N
XLogP3.39
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 114884458
2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile
CID 107804629
2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803407
2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile
CID 114002990
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile (CID 107803143) is 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile is Cc1cccc(NCc2ccc([N+](=O)[O-])cc2)c1C#N.
What is the InChIKey of 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile?
The InChIKey is NIABIWNYDSHSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11-3-2-4-15(14(11)9-16)17-10-12-5-7-13(8-6-12)18(19)20/h2-8,17H,10H2,1H3.
What are the key properties of 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile?
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 107803143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).