3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile

C14H9BrClNO — CID 20987819

IUPAC3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C14H9BrClNO/c15-12-7-10(8-17)5-6-14(12)18-9-11-3-1-2-4-13(11)16/h1-7H,9H2
InChIKeyYJJYPHCMMFMKOD-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.55
Rot. Bonds3

About 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile

3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile (PubChem CID 20987819) has the molecular formula C14H9BrClNO and a molecular weight of 322.59 g/mol. Its IUPAC name is 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
PubChem CID20987819
Molecular FormulaC14H9BrClNO
Molecular Weight322.59 g/mol
Exact Mass320.96
IUPAC Name3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C14H9BrClNO/c15-12-7-10(8-17)5-6-14(12)18-9-11-3-1-2-4-13(11)16/h1-7H,9H2
InChIKeyYJJYPHCMMFMKOD-UHFFFAOYSA-N
XLogP4.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[(2-bromophenyl)methoxymethyl]-3-chlorobenzonitrile
CID 102665969
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
3-chloro-4-(quinolin-4-ylmethoxy)benzonitrile
CID 79230623
3-chloro-4-[(2,3-difluorophenyl)methoxy]benzonitrile
CID 60695071

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile?
The IUPAC name of 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile (CID 20987819) is 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile is N#Cc1ccc(OCc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile?
The InChIKey is YJJYPHCMMFMKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO/c15-12-7-10(8-17)5-6-14(12)18-9-11-3-1-2-4-13(11)16/h1-7H,9H2.
What are the key properties of 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile?
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile has a molecular weight of 322.59 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile is sourced from PubChem (CID 20987819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).