3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile

C9H5BrClNO — CID 98041795

IUPAC3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H5BrClNO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5H,1H2
InChIKeyJSPYWJRAAOYUSZ-UHFFFAOYSA-N
MW258.50 g/mol
LogP3.20
Rot. Bonds2

About 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile

3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile (PubChem CID 98041795) has the molecular formula C9H5BrClNO and a molecular weight of 258.50 g/mol. Its IUPAC name is 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile
PubChem CID98041795
Molecular FormulaC9H5BrClNO
Molecular Weight258.50 g/mol
Exact Mass256.92
IUPAC Name3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H5BrClNO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5H,1H2
InChIKeyJSPYWJRAAOYUSZ-UHFFFAOYSA-N
XLogP3.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile 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

1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
CID 139745262
3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide
CID 103826873
3-bromo-5-chlorobenzoyl chloride
CID 50998129
1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one
CID 107944754
3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
CID 107955073
3-bromo-5-chlorobenzamide
CID 53417471
3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 104694810
1-(3-bromo-5-chlorophenyl)-2-(2,4-dichlorophenyl)ethanone
CID 107944354
1-(3-bromo-5-chlorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 107944362
1-(3-bromo-5-chlorophenyl)-4-phenylbutan-1-one
CID 114019104
1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 107944369
1-(3-bromo-5-chlorophenyl)-2-methylpropan-1-one
CID 103942633

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile (CID 98041795) is 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile is N#CCC(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile?
The InChIKey is JSPYWJRAAOYUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5H,1H2.
What are the key properties of 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile?
3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile has a molecular weight of 258.50 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 98041795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).