2-acetyl-5-bromo-4-methylbenzonitrile

C10H8BrNO — CID 171008316

IUPAC2-acetyl-5-bromo-4-methylbenzonitrile
SMILESCC(=O)c1cc(C)c(Br)cc1C#N
InChIInChI=1S/C10H8BrNO/c1-6-3-9(7(2)13)8(5-12)4-10(6)11/h3-4H,1-2H3
InChIKeyIMPBCRKGLCKPRV-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.83
Rot. Bonds1

About 2-acetyl-5-bromo-4-methylbenzonitrile

2-acetyl-5-bromo-4-methylbenzonitrile (PubChem CID 171008316) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 2-acetyl-5-bromo-4-methylbenzonitrile.

Molecular Properties

Compound Name2-acetyl-5-bromo-4-methylbenzonitrile
PubChem CID171008316
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name2-acetyl-5-bromo-4-methylbenzonitrile
SMILESCC(=O)c1cc(C)c(Br)cc1C#N
InChIInChI=1S/C10H8BrNO/c1-6-3-9(7(2)13)8(5-12)4-10(6)11/h3-4H,1-2H3
InChIKeyIMPBCRKGLCKPRV-UHFFFAOYSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetyl-4,5-dibromobenzonitrile
CID 171007294
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
2-acetyl-4-bromo-5-hydroxybenzonitrile
CID 171003376
2-acetyl-5-amino-4-bromobenzonitrile
CID 171011745
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
5-bromo-2-hydroxy-4-methylbenzonitrile
CID 67186294
2,4-dibromo-5-methylbenzonitrile
CID 12580552
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
1-(5-bromo-2-iodo-4-methylphenyl)ethanone
CID 131429614
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-bromo-4-methylbenzonitrile?
The IUPAC name of 2-acetyl-5-bromo-4-methylbenzonitrile (CID 171008316) is 2-acetyl-5-bromo-4-methylbenzonitrile.
What is the SMILES notation for 2-acetyl-5-bromo-4-methylbenzonitrile?
The canonical SMILES for 2-acetyl-5-bromo-4-methylbenzonitrile is CC(=O)c1cc(C)c(Br)cc1C#N.
What is the InChIKey of 2-acetyl-5-bromo-4-methylbenzonitrile?
The InChIKey is IMPBCRKGLCKPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-6-3-9(7(2)13)8(5-12)4-10(6)11/h3-4H,1-2H3.
What are the key properties of 2-acetyl-5-bromo-4-methylbenzonitrile?
2-acetyl-5-bromo-4-methylbenzonitrile has a molecular weight of 238.08 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-bromo-4-methylbenzonitrile is sourced from PubChem (CID 171008316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).