4-acetyl-5-bromo-2-chlorobenzonitrile

C9H5BrClNO — CID 171001485

IUPAC4-acetyl-5-bromo-2-chlorobenzonitrile
SMILESCC(=O)c1cc(Cl)c(C#N)cc1Br
InChIInChI=1S/C9H5BrClNO/c1-5(13)7-3-9(11)6(4-12)2-8(7)10/h2-3H,1H3
InChIKeyGAUNIZPRMOHFQC-UHFFFAOYSA-N
MW258.50 g/mol
LogP3.18
Rot. Bonds1

About 4-acetyl-5-bromo-2-chlorobenzonitrile

4-acetyl-5-bromo-2-chlorobenzonitrile (PubChem CID 171001485) has the molecular formula C9H5BrClNO and a molecular weight of 258.50 g/mol. Its IUPAC name is 4-acetyl-5-bromo-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-acetyl-5-bromo-2-chlorobenzonitrile
PubChem CID171001485
Molecular FormulaC9H5BrClNO
Molecular Weight258.50 g/mol
Exact Mass256.92
IUPAC Name4-acetyl-5-bromo-2-chlorobenzonitrile
SMILESCC(=O)c1cc(Cl)c(C#N)cc1Br
InChIInChI=1S/C9H5BrClNO/c1-5(13)7-3-9(11)6(4-12)2-8(7)10/h2-3H,1H3
InChIKeyGAUNIZPRMOHFQC-UHFFFAOYSA-N
XLogP3.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
2-acetyl-4-bromo-5-hydroxybenzonitrile
CID 171003376
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
1-[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227611
2-acetyl-5-amino-4-bromobenzonitrile
CID 171011745

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-bromo-2-chlorobenzonitrile?
The IUPAC name of 4-acetyl-5-bromo-2-chlorobenzonitrile (CID 171001485) is 4-acetyl-5-bromo-2-chlorobenzonitrile.
What is the SMILES notation for 4-acetyl-5-bromo-2-chlorobenzonitrile?
The canonical SMILES for 4-acetyl-5-bromo-2-chlorobenzonitrile is CC(=O)c1cc(Cl)c(C#N)cc1Br.
What is the InChIKey of 4-acetyl-5-bromo-2-chlorobenzonitrile?
The InChIKey is GAUNIZPRMOHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO/c1-5(13)7-3-9(11)6(4-12)2-8(7)10/h2-3H,1H3.
What are the key properties of 4-acetyl-5-bromo-2-chlorobenzonitrile?
4-acetyl-5-bromo-2-chlorobenzonitrile has a molecular weight of 258.50 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-bromo-2-chlorobenzonitrile is sourced from PubChem (CID 171001485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).