6-acetyl-3-hydroxy-2-methylbenzonitrile

C10H9NO2 — CID 171020267

IUPAC6-acetyl-3-hydroxy-2-methylbenzonitrile
SMILESCC(=O)c1ccc(O)c(C)c1C#N
InChIInChI=1S/C10H9NO2/c1-6-9(5-11)8(7(2)12)3-4-10(6)13/h3-4,13H,1-2H3
InChIKeyHGCYWBBAEZQSME-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.77
Rot. Bonds1

About 6-acetyl-3-hydroxy-2-methylbenzonitrile

6-acetyl-3-hydroxy-2-methylbenzonitrile (PubChem CID 171020267) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 6-acetyl-3-hydroxy-2-methylbenzonitrile.

Molecular Properties

Compound Name6-acetyl-3-hydroxy-2-methylbenzonitrile
PubChem CID171020267
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name6-acetyl-3-hydroxy-2-methylbenzonitrile
SMILESCC(=O)c1ccc(O)c(C)c1C#N
InChIInChI=1S/C10H9NO2/c1-6-9(5-11)8(7(2)12)3-4-10(6)13/h3-4,13H,1-2H3
InChIKeyHGCYWBBAEZQSME-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 6-acetyl-3-hydroxy-2-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

3,6-dihydroxy-2-methylbenzonitrile
CID 130033586
3-acetyl-6-hydroxy-2-iodobenzonitrile
CID 171020129
6-acetyl-3-chloro-2-hydroxybenzonitrile
CID 171008954
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
2-cyano-3,4-dimethylbenzoyl chloride
CID 171015286
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-hydroxy-2-methylbenzonitrile?
The IUPAC name of 6-acetyl-3-hydroxy-2-methylbenzonitrile (CID 171020267) is 6-acetyl-3-hydroxy-2-methylbenzonitrile.
What is the SMILES notation for 6-acetyl-3-hydroxy-2-methylbenzonitrile?
The canonical SMILES for 6-acetyl-3-hydroxy-2-methylbenzonitrile is CC(=O)c1ccc(O)c(C)c1C#N.
What is the InChIKey of 6-acetyl-3-hydroxy-2-methylbenzonitrile?
The InChIKey is HGCYWBBAEZQSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-6-9(5-11)8(7(2)12)3-4-10(6)13/h3-4,13H,1-2H3.
What are the key properties of 6-acetyl-3-hydroxy-2-methylbenzonitrile?
6-acetyl-3-hydroxy-2-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 6-acetyl-3-hydroxy-2-methylbenzonitrile is sourced from PubChem (CID 171020267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).