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

C12H12BrNO — CID 93260204

IUPAC(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)[C@H](C#N)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO/c1-8(2)12(15)11(7-14)9-3-5-10(13)6-4-9/h3-6,8,11H,1-2H3/t11-/m1/s1
InChIKeyPIIXJDSPFBWSEL-LLVKDONJSA-N
MW266.14 g/mol
LogP3.28
Rot. Bonds3

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

(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile (PubChem CID 93260204) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
PubChem CID93260204
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)[C@H](C#N)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO/c1-8(2)12(15)11(7-14)9-3-5-10(13)6-4-9/h3-6,8,11H,1-2H3/t11-/m1/s1
InChIKeyPIIXJDSPFBWSEL-LLVKDONJSA-N
XLogP3.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
2-(4-bromophenyl)-2-cyanoacetamide
CID 122640537
(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
CID 93025651
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
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)-4-methyl-3-oxopentanenitrile?
The IUPAC name of (2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile (CID 93260204) is (2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile?
The canonical SMILES for (2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile is CC(C)C(=O)[C@H](C#N)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile?
The InChIKey is PIIXJDSPFBWSEL-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-8(2)12(15)11(7-14)9-3-5-10(13)6-4-9/h3-6,8,11H,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile?
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile has a molecular weight of 266.14 g/mol, XLogP of 3.28, 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)-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 93260204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).