2-acetyl-4,5-dibromobenzonitrile

C9H5Br2NO — CID 171007294

IUPAC2-acetyl-4,5-dibromobenzonitrile
SMILESCC(=O)c1cc(Br)c(Br)cc1C#N
InChIInChI=1S/C9H5Br2NO/c1-5(13)7-3-9(11)8(10)2-6(7)4-12/h2-3H,1H3
InChIKeyFTWIUTPBFBEBKG-UHFFFAOYSA-N
MW302.95 g/mol
LogP3.29
Rot. Bonds1

About 2-acetyl-4,5-dibromobenzonitrile

2-acetyl-4,5-dibromobenzonitrile (PubChem CID 171007294) has the molecular formula C9H5Br2NO and a molecular weight of 302.95 g/mol. Its IUPAC name is 2-acetyl-4,5-dibromobenzonitrile.

Molecular Properties

Compound Name2-acetyl-4,5-dibromobenzonitrile
PubChem CID171007294
Molecular FormulaC9H5Br2NO
Molecular Weight302.95 g/mol
Exact Mass300.87
IUPAC Name2-acetyl-4,5-dibromobenzonitrile
SMILESCC(=O)c1cc(Br)c(Br)cc1C#N
InChIInChI=1S/C9H5Br2NO/c1-5(13)7-3-9(11)8(10)2-6(7)4-12/h2-3H,1H3
InChIKeyFTWIUTPBFBEBKG-UHFFFAOYSA-N
XLogP3.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.95
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-acetyl-4,5-dibromobenzonitrile 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

2-acetyl-4-bromo-5-hydroxybenzonitrile
CID 171003376
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
2-acetyl-5-amino-4-bromobenzonitrile
CID 171011745
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
3-acetyl-2-bromo-5-iodobenzonitrile
CID 171004910
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
5-bromo-2-cyano-4-hydroxybenzoic acid
CID 121227775
2,4,5-tribromobenzonitrile
CID 119003034

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,5-dibromobenzonitrile?
The IUPAC name of 2-acetyl-4,5-dibromobenzonitrile (CID 171007294) is 2-acetyl-4,5-dibromobenzonitrile.
What is the SMILES notation for 2-acetyl-4,5-dibromobenzonitrile?
The canonical SMILES for 2-acetyl-4,5-dibromobenzonitrile is CC(=O)c1cc(Br)c(Br)cc1C#N.
What is the InChIKey of 2-acetyl-4,5-dibromobenzonitrile?
The InChIKey is FTWIUTPBFBEBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NO/c1-5(13)7-3-9(11)8(10)2-6(7)4-12/h2-3H,1H3.
What are the key properties of 2-acetyl-4,5-dibromobenzonitrile?
2-acetyl-4,5-dibromobenzonitrile has a molecular weight of 302.95 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,5-dibromobenzonitrile is sourced from PubChem (CID 171007294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).