2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile

C14H10BrN3O2 — CID 107280296

IUPAC2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C14H10BrN3O2/c15-14-7-12(4-3-11(14)8-16)17-9-10-1-5-13(6-2-10)18(19)20/h1-7,17H,9H2
InChIKeyPHVQWRLZXYEUEM-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.84
Rot. Bonds4

About 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile

2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile (PubChem CID 107280296) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile
PubChem CID107280296
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C14H10BrN3O2/c15-14-7-12(4-3-11(14)8-16)17-9-10-1-5-13(6-2-10)18(19)20/h1-7,17H,9H2
InChIKeyPHVQWRLZXYEUEM-UHFFFAOYSA-N
XLogP3.84
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.84
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-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
2-bromo-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 114884458
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
CID 62302200
2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 107276326
3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile (CID 107280296) is 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile?
The InChIKey is PHVQWRLZXYEUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c15-14-7-12(4-3-11(14)8-16)17-9-10-1-5-13(6-2-10)18(19)20/h1-7,17H,9H2.
What are the key properties of 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile?
2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile has a molecular weight of 332.16 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 107280296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).