2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile

C15H12BrN3O2 — CID 62302200

IUPAC2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C15H12BrN3O2/c16-15-9-14(19(20)21)6-3-12(15)10-18-13-4-1-11(2-5-13)7-8-17/h1-6,9,18H,7,10H2
InChIKeyVLIFVIVITUCNAV-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.04
Rot. Bonds5

About 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile

2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile (PubChem CID 62302200) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
PubChem CID62302200
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C15H12BrN3O2/c16-15-9-14(19(20)21)6-3-12(15)10-18-13-4-1-11(2-5-13)7-8-17/h1-6,9,18H,7,10H2
InChIKeyVLIFVIVITUCNAV-UHFFFAOYSA-N
XLogP4.04
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.04
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

N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
CID 107573669
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349
2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
CID 60791049
2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 107280296
N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline
CID 60791546
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
CID 65468429
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43722164
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248220
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile (CID 62302200) is 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile is N#CCc1ccc(NCc2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile?
The InChIKey is VLIFVIVITUCNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-15-9-14(19(20)21)6-3-12(15)10-18-13-4-1-11(2-5-13)7-8-17/h1-6,9,18H,7,10H2.
What are the key properties of 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile?
2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile has a molecular weight of 346.18 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 62302200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).