1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one

C10H11ClO3 — CID 130925789

IUPAC1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1cccc(CO)c1O
InChIInChI=1S/C10H11ClO3/c1-6(13)9(11)8-4-2-3-7(5-12)10(8)14/h2-4,9,12,14H,5H2,1H3
InChIKeyOVFBERGWNANQIS-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.75
Rot. Bonds3

About 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one

1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one (PubChem CID 130925789) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
PubChem CID130925789
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1cccc(CO)c1O
InChIInChI=1S/C10H11ClO3/c1-6(13)9(11)8-4-2-3-7(5-12)10(8)14/h2-4,9,12,14H,5H2,1H3
InChIKeyOVFBERGWNANQIS-UHFFFAOYSA-N
XLogP1.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one 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-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135740852
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007
1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one
CID 130955433
1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one
CID 166640473
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
3-(1-chloro-2-oxopropyl)-2-hydroxybenzenecarboximidamide
CID 175298497
3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
CID 131265388
1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640923
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
CID 130894308

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one (CID 130925789) is 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one is CC(=O)C(Cl)c1cccc(CO)c1O.
What is the InChIKey of 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one?
The InChIKey is OVFBERGWNANQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c1-6(13)9(11)8-4-2-3-7(5-12)10(8)14/h2-4,9,12,14H,5H2,1H3.
What are the key properties of 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one?
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one has a molecular weight of 214.65 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 130925789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).