3-acetyl-2-chloro-4-hydroxybenzonitrile

C9H6ClNO2 — CID 171008953

IUPAC3-acetyl-2-chloro-4-hydroxybenzonitrile
SMILESCC(=O)c1c(O)ccc(C#N)c1Cl
InChIInChI=1S/C9H6ClNO2/c1-5(12)8-7(13)3-2-6(4-11)9(8)10/h2-3,13H,1H3
InChIKeyANGOBOGWDRIBJL-UHFFFAOYSA-N
MW195.60 g/mol
LogP2.12
Rot. Bonds1

About 3-acetyl-2-chloro-4-hydroxybenzonitrile

3-acetyl-2-chloro-4-hydroxybenzonitrile (PubChem CID 171008953) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is 3-acetyl-2-chloro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-acetyl-2-chloro-4-hydroxybenzonitrile
PubChem CID171008953
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Name3-acetyl-2-chloro-4-hydroxybenzonitrile
SMILESCC(=O)c1c(O)ccc(C#N)c1Cl
InChIInChI=1S/C9H6ClNO2/c1-5(12)8-7(13)3-2-6(4-11)9(8)10/h2-3,13H,1H3
InChIKeyANGOBOGWDRIBJL-UHFFFAOYSA-N
XLogP2.12
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-acetyl-2-chloro-4-hydroxybenzonitrile 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-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
CID 171001218
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
3-acetyl-2-hydroxy-4-methylbenzonitrile
CID 171020901
6-amino-2-chloro-3-cyanobenzoic acid
CID 171018725
2-acetyl-3-hydroxy-4-iodobenzonitrile
CID 171020060
3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile
CID 171001262
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
3-cyano-2-ethyl-6-hydroxybenzoic acid
CID 130863076
3-acetyl-2,4-dibromobenzonitrile
CID 171007444
acetic acid;2,3-dichlorobenzonitrile
CID 175302579

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-chloro-4-hydroxybenzonitrile?
The IUPAC name of 3-acetyl-2-chloro-4-hydroxybenzonitrile (CID 171008953) is 3-acetyl-2-chloro-4-hydroxybenzonitrile.
What is the SMILES notation for 3-acetyl-2-chloro-4-hydroxybenzonitrile?
The canonical SMILES for 3-acetyl-2-chloro-4-hydroxybenzonitrile is CC(=O)c1c(O)ccc(C#N)c1Cl.
What is the InChIKey of 3-acetyl-2-chloro-4-hydroxybenzonitrile?
The InChIKey is ANGOBOGWDRIBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c1-5(12)8-7(13)3-2-6(4-11)9(8)10/h2-3,13H,1H3.
What are the key properties of 3-acetyl-2-chloro-4-hydroxybenzonitrile?
3-acetyl-2-chloro-4-hydroxybenzonitrile has a molecular weight of 195.60 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-chloro-4-hydroxybenzonitrile is sourced from PubChem (CID 171008953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).