2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile

C14H8BrN3O2 — CID 691280

IUPAC2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile
SMILESN#Cc1ccccc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrN3O2/c15-12-6-5-10(7-14(12)18(19)20)9-17-13-4-2-1-3-11(13)8-16/h1-7,9H/b17-9+
InChIKeyGRMMDFGHOMKXFO-RQZCQDPDSA-N
MW330.14 g/mol
LogP3.98
Rot. Bonds3

About 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile

2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile (PubChem CID 691280) has the molecular formula C14H8BrN3O2 and a molecular weight of 330.14 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile
PubChem CID691280
Molecular FormulaC14H8BrN3O2
Molecular Weight330.14 g/mol
Exact Mass328.98
IUPAC Name2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile
SMILESN#Cc1ccccc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrN3O2/c15-12-6-5-10(7-14(12)18(19)20)9-17-13-4-2-1-3-11(13)8-16/h1-7,9H/b17-9+
InChIKeyGRMMDFGHOMKXFO-RQZCQDPDSA-N
XLogP3.98
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile (CID 691280) is 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile is N#Cc1ccccc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile?
The InChIKey is GRMMDFGHOMKXFO-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H8BrN3O2/c15-12-6-5-10(7-14(12)18(19)20)9-17-13-4-2-1-3-11(13)8-16/h1-7,9H/b17-9+.
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile?
2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile has a molecular weight of 330.14 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)methylideneamino]benzonitrile is sourced from PubChem (CID 691280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).