3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile

C10H8ClNO3 — CID 171020200

IUPAC3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(O)c1C(=O)CCl
InChIInChI=1S/C10H8ClNO3/c1-15-10-6(5-12)2-3-7(13)9(10)8(14)4-11/h2-3,13H,4H2,1H3
InChIKeyJXSHBWVQCFRXTG-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.69
Rot. Bonds3

About 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile

3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile (PubChem CID 171020200) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
PubChem CID171020200
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(O)c1C(=O)CCl
InChIInChI=1S/C10H8ClNO3/c1-15-10-6(5-12)2-3-7(13)9(10)8(14)4-11/h2-3,13H,4H2,1H3
InChIKeyJXSHBWVQCFRXTG-UHFFFAOYSA-N
XLogP1.69
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile 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-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325
2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
CID 171011619
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664
3-fluoro-4-hydroxy-2-methoxybenzonitrile
CID 117276441
2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
CID 171019496
3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
CID 171016592
2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
CID 171017953
3-hydroxy-2-methoxy-4-methylbenzonitrile
CID 117276163
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile (CID 171020200) is 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile is COc1c(C#N)ccc(O)c1C(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile?
The InChIKey is JXSHBWVQCFRXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-15-10-6(5-12)2-3-7(13)9(10)8(14)4-11/h2-3,13H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile?
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile has a molecular weight of 225.63 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile is sourced from PubChem (CID 171020200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).