3-benzoyl-4-bromobenzonitrile

C14H8BrNO — CID 91883965

IUPAC3-benzoyl-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C14H8BrNO/c15-13-7-6-10(9-16)8-12(13)14(17)11-4-2-1-3-5-11/h1-8H
InChIKeyGNCORIRQQUJANU-UHFFFAOYSA-N
MW286.13 g/mol
LogP3.55
Rot. Bonds2

About 3-benzoyl-4-bromobenzonitrile

3-benzoyl-4-bromobenzonitrile (PubChem CID 91883965) has the molecular formula C14H8BrNO and a molecular weight of 286.13 g/mol. Its IUPAC name is 3-benzoyl-4-bromobenzonitrile.

Molecular Properties

Compound Name3-benzoyl-4-bromobenzonitrile
PubChem CID91883965
Molecular FormulaC14H8BrNO
Molecular Weight286.13 g/mol
Exact Mass284.98
IUPAC Name3-benzoyl-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C14H8BrNO/c15-13-7-6-10(9-16)8-12(13)14(17)11-4-2-1-3-5-11/h1-8H
InChIKeyGNCORIRQQUJANU-UHFFFAOYSA-N
XLogP3.55
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-benzoyl-4-bromobenzonitrile 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-benzoyl-4-fluorobenzonitrile
CID 83393087
2-(2-benzoyl-4-cyanophenyl)acetic acid
CID 91883970
S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate
CID 15718519
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
6,7-dibenzoylnaphthalene-2,3-dicarbonitrile
CID 44556911
3-(2-amino-5-bromobenzoyl)benzonitrile
CID 23078646
(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
CID 118997820
4-(3-hydroxynaphthalene-2-carbonyl)benzonitrile
CID 10912682
methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate
CID 161062378
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
bis[4-(2-bromobenzoyl)phenyl]methanone
CID 22494547

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-bromobenzonitrile?
The IUPAC name of 3-benzoyl-4-bromobenzonitrile (CID 91883965) is 3-benzoyl-4-bromobenzonitrile.
What is the SMILES notation for 3-benzoyl-4-bromobenzonitrile?
The canonical SMILES for 3-benzoyl-4-bromobenzonitrile is N#Cc1ccc(Br)c(C(=O)c2ccccc2)c1.
What is the InChIKey of 3-benzoyl-4-bromobenzonitrile?
The InChIKey is GNCORIRQQUJANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO/c15-13-7-6-10(9-16)8-12(13)14(17)11-4-2-1-3-5-11/h1-8H.
What are the key properties of 3-benzoyl-4-bromobenzonitrile?
3-benzoyl-4-bromobenzonitrile has a molecular weight of 286.13 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-bromobenzonitrile is sourced from PubChem (CID 91883965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).