3-acetyl-2,4-dibromobenzonitrile

C9H5Br2NO — CID 171007444

IUPAC3-acetyl-2,4-dibromobenzonitrile
SMILESCC(=O)c1c(Br)ccc(C#N)c1Br
InChIInChI=1S/C9H5Br2NO/c1-5(13)8-7(10)3-2-6(4-12)9(8)11/h2-3H,1H3
InChIKeyLAZQAPMYXSKKML-UHFFFAOYSA-N
MW302.95 g/mol
LogP3.29
Rot. Bonds1

About 3-acetyl-2,4-dibromobenzonitrile

3-acetyl-2,4-dibromobenzonitrile (PubChem CID 171007444) has the molecular formula C9H5Br2NO and a molecular weight of 302.95 g/mol. Its IUPAC name is 3-acetyl-2,4-dibromobenzonitrile.

Molecular Properties

Compound Name3-acetyl-2,4-dibromobenzonitrile
PubChem CID171007444
Molecular FormulaC9H5Br2NO
Molecular Weight302.95 g/mol
Exact Mass300.87
IUPAC Name3-acetyl-2,4-dibromobenzonitrile
SMILESCC(=O)c1c(Br)ccc(C#N)c1Br
InChIInChI=1S/C9H5Br2NO/c1-5(13)8-7(10)3-2-6(4-12)9(8)11/h2-3H,1H3
InChIKeyLAZQAPMYXSKKML-UHFFFAOYSA-N
XLogP3.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.95
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-acetyl-2-bromo-4-iodobenzonitrile
CID 171004970
3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
2-bromo-3-cyano-6-methylbenzoic acid
CID 119006332
2-bromo-3-cyano-6-fluorobenzoic acid
CID 70873211
methyl 2-amino-6-bromo-3-cyanobenzoate
CID 171023287
2-(2,6-dibromo-3-cyanophenyl)acetic acid
CID 130848799
2-acetyl-5-bromo-3-fluorobenzonitrile
CID 171008894
4-acetyl-3-bromo-2-iodobenzonitrile
CID 171005017
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
3-acetyl-2-hydroxy-4-methylbenzonitrile
CID 171020901
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2,4-dibromobenzonitrile?
The IUPAC name of 3-acetyl-2,4-dibromobenzonitrile (CID 171007444) is 3-acetyl-2,4-dibromobenzonitrile.
What is the SMILES notation for 3-acetyl-2,4-dibromobenzonitrile?
The canonical SMILES for 3-acetyl-2,4-dibromobenzonitrile is CC(=O)c1c(Br)ccc(C#N)c1Br.
What is the InChIKey of 3-acetyl-2,4-dibromobenzonitrile?
The InChIKey is LAZQAPMYXSKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NO/c1-5(13)8-7(10)3-2-6(4-12)9(8)11/h2-3H,1H3.
What are the key properties of 3-acetyl-2,4-dibromobenzonitrile?
3-acetyl-2,4-dibromobenzonitrile has a molecular weight of 302.95 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2,4-dibromobenzonitrile is sourced from PubChem (CID 171007444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).