4-(2-bromopropanoyl)benzonitrile

C10H8BrNO — CID 22563379

IUPAC4-(2-bromopropanoyl)benzonitrile
SMILESCC(Br)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H8BrNO/c1-7(11)10(13)9-4-2-8(6-12)3-5-9/h2-5,7H,1H3
InChIKeyXKKIWFIAVAHRQS-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.52
Rot. Bonds2

About 4-(2-bromopropanoyl)benzonitrile

4-(2-bromopropanoyl)benzonitrile (PubChem CID 22563379) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 4-(2-bromopropanoyl)benzonitrile.

Molecular Properties

Compound Name4-(2-bromopropanoyl)benzonitrile
PubChem CID22563379
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name4-(2-bromopropanoyl)benzonitrile
SMILESCC(Br)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H8BrNO/c1-7(11)10(13)9-4-2-8(6-12)3-5-9/h2-5,7H,1H3
InChIKeyXKKIWFIAVAHRQS-UHFFFAOYSA-N
XLogP2.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.52
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

4-(2-bromopropanoyl)-3-methylbenzonitrile
CID 130864842
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile
CID 124565560
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
4-cyanobenzoyl bromide
CID 22321969
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670662

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromopropanoyl)benzonitrile?
The IUPAC name of 4-(2-bromopropanoyl)benzonitrile (CID 22563379) is 4-(2-bromopropanoyl)benzonitrile.
What is the SMILES notation for 4-(2-bromopropanoyl)benzonitrile?
The canonical SMILES for 4-(2-bromopropanoyl)benzonitrile is CC(Br)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-bromopropanoyl)benzonitrile?
The InChIKey is XKKIWFIAVAHRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-7(11)10(13)9-4-2-8(6-12)3-5-9/h2-5,7H,1H3.
What are the key properties of 4-(2-bromopropanoyl)benzonitrile?
4-(2-bromopropanoyl)benzonitrile has a molecular weight of 238.08 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromopropanoyl)benzonitrile is sourced from PubChem (CID 22563379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).