2-acetyl-4-amino-3-methylbenzonitrile

C10H10N2O — CID 171013379

IUPAC2-acetyl-4-amino-3-methylbenzonitrile
SMILESCC(=O)c1c(C#N)ccc(N)c1C
InChIInChI=1S/C10H10N2O/c1-6-9(12)4-3-8(5-11)10(6)7(2)13/h3-4H,12H2,1-2H3
InChIKeyRRNVBDHRSBPQMW-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.65
Rot. Bonds1

About 2-acetyl-4-amino-3-methylbenzonitrile

2-acetyl-4-amino-3-methylbenzonitrile (PubChem CID 171013379) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-acetyl-4-amino-3-methylbenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-amino-3-methylbenzonitrile
PubChem CID171013379
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name2-acetyl-4-amino-3-methylbenzonitrile
SMILESCC(=O)c1c(C#N)ccc(N)c1C
InChIInChI=1S/C10H10N2O/c1-6-9(12)4-3-8(5-11)10(6)7(2)13/h3-4H,12H2,1-2H3
InChIKeyRRNVBDHRSBPQMW-UHFFFAOYSA-N
XLogP1.65
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.65
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-amino-3-ethoxybenzonitrile
CID 170995783
3-acetyl-2-hydroxy-4-methylbenzonitrile
CID 171020901
4-amino-2-fluoro-3-methylbenzonitrile;ethane
CID 144708474
1-[3-amino-6-(difluoromethyl)-2-methylphenyl]ethanone
CID 170996729
6-amino-2-chloro-3-cyanobenzoic acid
CID 171018725
2-acetyl-3-hydroxy-4-iodobenzonitrile
CID 171020060
3-amino-6-cyano-2-methylbenzenesulfonamide
CID 150282690
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442
2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
3-acetyl-2,4-dibromobenzonitrile
CID 171007444

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-amino-3-methylbenzonitrile?
The IUPAC name of 2-acetyl-4-amino-3-methylbenzonitrile (CID 171013379) is 2-acetyl-4-amino-3-methylbenzonitrile.
What is the SMILES notation for 2-acetyl-4-amino-3-methylbenzonitrile?
The canonical SMILES for 2-acetyl-4-amino-3-methylbenzonitrile is CC(=O)c1c(C#N)ccc(N)c1C.
What is the InChIKey of 2-acetyl-4-amino-3-methylbenzonitrile?
The InChIKey is RRNVBDHRSBPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-6-9(12)4-3-8(5-11)10(6)7(2)13/h3-4H,12H2,1-2H3.
What are the key properties of 2-acetyl-4-amino-3-methylbenzonitrile?
2-acetyl-4-amino-3-methylbenzonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-amino-3-methylbenzonitrile is sourced from PubChem (CID 171013379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).