(2S)-2-(4-bromophenyl)-3-oxopentanenitrile

C11H10BrNO — CID 93025651

IUPAC(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
SMILESCCC(=O)[C@H](C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO/c1-2-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyKXRUCEUNSJOMMR-SNVBAGLBSA-N
MW252.11 g/mol
LogP3.04
Rot. Bonds3

About (2S)-2-(4-bromophenyl)-3-oxopentanenitrile

(2S)-2-(4-bromophenyl)-3-oxopentanenitrile (PubChem CID 93025651) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
PubChem CID93025651
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
SMILESCCC(=O)[C@H](C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO/c1-2-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyKXRUCEUNSJOMMR-SNVBAGLBSA-N
XLogP3.04
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(4-bromophenyl)-3-oxopentanenitrile 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-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204
2-(4-bromophenyl)-2-cyanoacetamide
CID 122640537
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935
2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112
2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 43156692
2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
CID 82114447
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
CID 43334116
2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile
CID 106687422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-3-oxopentanenitrile?
The IUPAC name of (2S)-2-(4-bromophenyl)-3-oxopentanenitrile (CID 93025651) is (2S)-2-(4-bromophenyl)-3-oxopentanenitrile.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-3-oxopentanenitrile?
The canonical SMILES for (2S)-2-(4-bromophenyl)-3-oxopentanenitrile is CCC(=O)[C@H](C#N)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-3-oxopentanenitrile?
The InChIKey is KXRUCEUNSJOMMR-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-2-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3/t10-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-3-oxopentanenitrile?
(2S)-2-(4-bromophenyl)-3-oxopentanenitrile has a molecular weight of 252.11 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-3-oxopentanenitrile is sourced from PubChem (CID 93025651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).