4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile

C14H8BrClN2 — CID 693222

IUPAC4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C14H8BrClN2/c15-13-6-5-12(7-14(13)16)18-9-11-3-1-10(8-17)2-4-11/h1-7,9H/b18-9+
InChIKeyDXZIQVFDEJNNRG-GIJQJNRQSA-N
MW319.59 g/mol
LogP4.72
Rot. Bonds2

About 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile

4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile (PubChem CID 693222) has the molecular formula C14H8BrClN2 and a molecular weight of 319.59 g/mol. Its IUPAC name is 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile
PubChem CID693222
Molecular FormulaC14H8BrClN2
Molecular Weight319.59 g/mol
Exact Mass317.96
IUPAC Name4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C14H8BrClN2/c15-13-6-5-12(7-14(13)16)18-9-11-3-1-10(8-17)2-4-11/h1-7,9H/b18-9+
InChIKeyDXZIQVFDEJNNRG-GIJQJNRQSA-N
XLogP4.72
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile (CID 693222) is 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile is N#Cc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile?
The InChIKey is DXZIQVFDEJNNRG-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H8BrClN2/c15-13-6-5-12(7-14(13)16)18-9-11-3-1-10(8-17)2-4-11/h1-7,9H/b18-9+.
What are the key properties of 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile?
4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile has a molecular weight of 319.59 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-chlorophenyl)iminomethyl]benzonitrile is sourced from PubChem (CID 693222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).