1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one

C10H11BrO2 — CID 147132492

IUPAC1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one
SMILESO=C(CCO)c1ccccc1CBr
InChIInChI=1S/C10H11BrO2/c11-7-8-3-1-2-4-9(8)10(13)5-6-12/h1-4,12H,5-7H2
InChIKeyKYKBDLPWCLLMRC-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.15
Rot. Bonds4

About 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one

1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one (PubChem CID 147132492) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one
PubChem CID147132492
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one
SMILESO=C(CCO)c1ccccc1CBr
InChIInChI=1S/C10H11BrO2/c11-7-8-3-1-2-4-9(8)10(13)5-6-12/h1-4,12H,5-7H2
InChIKeyKYKBDLPWCLLMRC-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.15
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-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
CID 134624398
2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
CID 18629528
bromo 2-(bromomethyl)benzoate
CID 67515406
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1-[2-(aminomethyl)phenyl]-2-bromoethanone
CID 150045580
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131474617
2-(bromomethyl)-N-tert-butylbenzamide
CID 82110404
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one (CID 147132492) is 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one is O=C(CCO)c1ccccc1CBr.
What is the InChIKey of 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one?
The InChIKey is KYKBDLPWCLLMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c11-7-8-3-1-2-4-9(8)10(13)5-6-12/h1-4,12H,5-7H2.
What are the key properties of 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one?
1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one has a molecular weight of 243.10 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one is sourced from PubChem (CID 147132492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).