3-acetyl-2-aminobenzonitrile

C9H8N2O — CID 45086189

IUPAC3-acetyl-2-aminobenzonitrile
SMILESCC(=O)c1cccc(C#N)c1N
InChIInChI=1S/C9H8N2O/c1-6(12)8-4-2-3-7(5-10)9(8)11/h2-4H,11H2,1H3
InChIKeyQYZQPORZVGXHEF-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.34
Rot. Bonds1

About 3-acetyl-2-aminobenzonitrile

3-acetyl-2-aminobenzonitrile (PubChem CID 45086189) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-acetyl-2-aminobenzonitrile.

Molecular Properties

Compound Name3-acetyl-2-aminobenzonitrile
PubChem CID45086189
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-acetyl-2-aminobenzonitrile
SMILESCC(=O)c1cccc(C#N)c1N
InChIInChI=1S/C9H8N2O/c1-6(12)8-4-2-3-7(5-10)9(8)11/h2-4H,11H2,1H3
InChIKeyQYZQPORZVGXHEF-UHFFFAOYSA-N
XLogP1.34
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.34
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

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CID 159171514
2-amino-3-(2-cyano-N-methylanilino)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-aminobenzonitrile?
The IUPAC name of 3-acetyl-2-aminobenzonitrile (CID 45086189) is 3-acetyl-2-aminobenzonitrile.
What is the SMILES notation for 3-acetyl-2-aminobenzonitrile?
The canonical SMILES for 3-acetyl-2-aminobenzonitrile is CC(=O)c1cccc(C#N)c1N.
What is the InChIKey of 3-acetyl-2-aminobenzonitrile?
The InChIKey is QYZQPORZVGXHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-6(12)8-4-2-3-7(5-10)9(8)11/h2-4H,11H2,1H3.
What are the key properties of 3-acetyl-2-aminobenzonitrile?
3-acetyl-2-aminobenzonitrile has a molecular weight of 160.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-aminobenzonitrile is sourced from PubChem (CID 45086189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).