3-acetyl-2-hydroxy-4-methylbenzonitrile

C10H9NO2 — CID 171020901

IUPAC3-acetyl-2-hydroxy-4-methylbenzonitrile
SMILESCC(=O)c1c(C)ccc(C#N)c1O
InChIInChI=1S/C10H9NO2/c1-6-3-4-8(5-11)10(13)9(6)7(2)12/h3-4,13H,1-2H3
InChIKeyMSEIWNKEKRNOJY-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.77
Rot. Bonds1

About 3-acetyl-2-hydroxy-4-methylbenzonitrile

3-acetyl-2-hydroxy-4-methylbenzonitrile (PubChem CID 171020901) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-acetyl-2-hydroxy-4-methylbenzonitrile.

Molecular Properties

Compound Name3-acetyl-2-hydroxy-4-methylbenzonitrile
PubChem CID171020901
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-acetyl-2-hydroxy-4-methylbenzonitrile
SMILESCC(=O)c1c(C)ccc(C#N)c1O
InChIInChI=1S/C10H9NO2/c1-6-3-4-8(5-11)10(13)9(6)7(2)12/h3-4,13H,1-2H3
InChIKeyMSEIWNKEKRNOJY-UHFFFAOYSA-N
XLogP1.77
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-acetyl-2-hydroxy-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-3-hydroxy-4-iodobenzonitrile
CID 171020060
3-fluoro-2-hydroxy-4-methylbenzonitrile
CID 117275995
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
4-acetyl-3-amino-2-hydroxybenzonitrile
CID 171012109
2-bromo-3-cyano-6-methylbenzoic acid
CID 119006332
2-acetyl-4-amino-3-methylbenzonitrile
CID 171013379
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
3-acetyl-2,4-dibromobenzonitrile
CID 171007444
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
methyl 3-cyano-2-hydroxy-6-iodobenzoate
CID 130893263
3-butanoyl-2-fluoro-4-methylbenzonitrile
CID 166823951
ethane;1-(2,3,6-trimethylphenyl)ethanone
CID 155747845

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-hydroxy-4-methylbenzonitrile?
The IUPAC name of 3-acetyl-2-hydroxy-4-methylbenzonitrile (CID 171020901) is 3-acetyl-2-hydroxy-4-methylbenzonitrile.
What is the SMILES notation for 3-acetyl-2-hydroxy-4-methylbenzonitrile?
The canonical SMILES for 3-acetyl-2-hydroxy-4-methylbenzonitrile is CC(=O)c1c(C)ccc(C#N)c1O.
What is the InChIKey of 3-acetyl-2-hydroxy-4-methylbenzonitrile?
The InChIKey is MSEIWNKEKRNOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-6-3-4-8(5-11)10(13)9(6)7(2)12/h3-4,13H,1-2H3.
What are the key properties of 3-acetyl-2-hydroxy-4-methylbenzonitrile?
3-acetyl-2-hydroxy-4-methylbenzonitrile has a molecular weight of 175.19 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-hydroxy-4-methylbenzonitrile is sourced from PubChem (CID 171020901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).