2-acetyl-5-amino-4-bromobenzonitrile

C9H7BrN2O — CID 171011745

IUPAC2-acetyl-5-amino-4-bromobenzonitrile
SMILESCC(=O)c1cc(Br)c(N)cc1C#N
InChIInChI=1S/C9H7BrN2O/c1-5(13)7-3-8(10)9(12)2-6(7)4-11/h2-3H,12H2,1H3
InChIKeyIBOUUVLQTMCLSP-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.11
Rot. Bonds1

About 2-acetyl-5-amino-4-bromobenzonitrile

2-acetyl-5-amino-4-bromobenzonitrile (PubChem CID 171011745) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 2-acetyl-5-amino-4-bromobenzonitrile.

Molecular Properties

Compound Name2-acetyl-5-amino-4-bromobenzonitrile
PubChem CID171011745
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name2-acetyl-5-amino-4-bromobenzonitrile
SMILESCC(=O)c1cc(Br)c(N)cc1C#N
InChIInChI=1S/C9H7BrN2O/c1-5(13)7-3-8(10)9(12)2-6(7)4-11/h2-3H,12H2,1H3
InChIKeyIBOUUVLQTMCLSP-UHFFFAOYSA-N
XLogP2.11
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-4,5-dibromobenzonitrile
CID 171007294
2-acetyl-4-bromo-5-hydroxybenzonitrile
CID 171003376
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
5-amino-4-bromo-2-hydroxybenzonitrile
CID 131543727
5-acetyl-2-amino-4-hydroxybenzonitrile
CID 2786704
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
5-amino-4-bromo-2-fluorobenzonitrile
CID 53415061
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-amino-4-bromobenzonitrile?
The IUPAC name of 2-acetyl-5-amino-4-bromobenzonitrile (CID 171011745) is 2-acetyl-5-amino-4-bromobenzonitrile.
What is the SMILES notation for 2-acetyl-5-amino-4-bromobenzonitrile?
The canonical SMILES for 2-acetyl-5-amino-4-bromobenzonitrile is CC(=O)c1cc(Br)c(N)cc1C#N.
What is the InChIKey of 2-acetyl-5-amino-4-bromobenzonitrile?
The InChIKey is IBOUUVLQTMCLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-5(13)7-3-8(10)9(12)2-6(7)4-11/h2-3H,12H2,1H3.
What are the key properties of 2-acetyl-5-amino-4-bromobenzonitrile?
2-acetyl-5-amino-4-bromobenzonitrile has a molecular weight of 239.07 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-amino-4-bromobenzonitrile is sourced from PubChem (CID 171011745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).