1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one

C10H11ClO2 — CID 130895679

IUPAC1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CCl)c(O)c1
InChIInChI=1S/C10H11ClO2/c1-7-2-3-8(10(13)4-7)5-9(12)6-11/h2-4,13H,5-6H2,1H3
InChIKeyNAAYVVRPWKGZJO-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.05
Rot. Bonds3

About 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one

1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one (PubChem CID 130895679) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one
PubChem CID130895679
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CCl)c(O)c1
InChIInChI=1S/C10H11ClO2/c1-7-2-3-8(10(13)4-7)5-9(12)6-11/h2-4,13H,5-6H2,1H3
InChIKeyNAAYVVRPWKGZJO-UHFFFAOYSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(4-methyl-2-sulfanylphenyl)propan-2-one
CID 130777720
4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid
CID 118812643
1-chloro-3-(2-iodo-5-methylphenyl)propan-2-one
CID 130939127
ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate
CID 134645365
methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate
CID 134614159
ethane;2-ethyl-5-methylphenol
CID 142001660
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid
CID 134617122
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
2-(2-hydroxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 142614199
2-chloro-N-(2-hydroxy-4-methylphenyl)acetamide
CID 23513422
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one (CID 130895679) is 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one is Cc1ccc(CC(=O)CCl)c(O)c1.
What is the InChIKey of 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one?
The InChIKey is NAAYVVRPWKGZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7-2-3-8(10(13)4-7)5-9(12)6-11/h2-4,13H,5-6H2,1H3.
What are the key properties of 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one?
1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one has a molecular weight of 198.65 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one is sourced from PubChem (CID 130895679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).