2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile

C11H9BrClNO — CID 64917938

IUPAC2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile
SMILESCC(=O)C(Br)Cc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H9BrClNO/c1-7(15)11(12)5-9-4-10(13)3-2-8(9)6-14/h2-4,11H,5H2,1H3
InChIKeyQJIUAUCSBRNKOI-UHFFFAOYSA-N
MW286.56 g/mol
LogP3.11
Rot. Bonds3

About 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile

2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile (PubChem CID 64917938) has the molecular formula C11H9BrClNO and a molecular weight of 286.56 g/mol. Its IUPAC name is 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile
PubChem CID64917938
Molecular FormulaC11H9BrClNO
Molecular Weight286.56 g/mol
Exact Mass284.96
IUPAC Name2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile
SMILESCC(=O)C(Br)Cc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H9BrClNO/c1-7(15)11(12)5-9-4-10(13)3-2-8(9)6-14/h2-4,11H,5H2,1H3
InChIKeyQJIUAUCSBRNKOI-UHFFFAOYSA-N
XLogP3.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.56
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457
4-chloro-2-(hydroxymethyl)benzonitrile
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3-bromo-4-[4-chloro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55071546
2-bromo-N-(5-chloro-2-cyanophenyl)butanamide
CID 60723141
2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile
CID 170225584
azane;carbonic acid;4-chloro-2-methylbenzonitrile
CID 175133680
4-(2,5-dichlorophenyl)-3-methylbutan-2-one
CID 65316691
(5-chloro-2-ethynylphenyl)methyl acetate
CID 159281899
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
CID 131168219
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
3-bromo-4-(2-bromo-3-chlorophenyl)butan-2-one
CID 103481506
2-bromo-3-(2-cyanophenyl)propanamide
CID 104513026

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile?
The IUPAC name of 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile (CID 64917938) is 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile?
The canonical SMILES for 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile is CC(=O)C(Br)Cc1cc(Cl)ccc1C#N.
What is the InChIKey of 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile?
The InChIKey is QJIUAUCSBRNKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO/c1-7(15)11(12)5-9-4-10(13)3-2-8(9)6-14/h2-4,11H,5H2,1H3.
What are the key properties of 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile?
2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile has a molecular weight of 286.56 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile is sourced from PubChem (CID 64917938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).