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

C10H11BrO2 — CID 134624398

IUPAC3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccccc1CO
InChIInChI=1S/C10H11BrO2/c11-6-5-10(13)9-4-2-1-3-8(9)7-12/h1-4,12H,5-7H2
InChIKeyJXHRKSSINIXMKP-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.15
Rot. Bonds4

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

3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one (PubChem CID 134624398) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
PubChem CID134624398
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccccc1CO
InChIInChI=1S/C10H11BrO2/c11-6-5-10(13)9-4-2-1-3-8(9)7-12/h1-4,12H,5-7H2
InChIKeyJXHRKSSINIXMKP-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

3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459
1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one
CID 147132492
1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one
CID 59150771
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131474617
1-(2-amino-3-bromophenyl)-3-bromopropan-1-one
CID 118824415
3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one
CID 131190472
1-[2-(aminomethyl)phenyl]-2-bromoethanone
CID 150045580
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
CID 134624566
3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one
CID 134624843

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one (CID 134624398) is 3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one is O=C(CCBr)c1ccccc1CO.
What is the InChIKey of 3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one?
The InChIKey is JXHRKSSINIXMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c11-6-5-10(13)9-4-2-1-3-8(9)7-12/h1-4,12H,5-7H2.
What are the key properties of 3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one?
3-bromo-1-[2-(hydroxymethyl)phenyl]propan-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 3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one is sourced from PubChem (CID 134624398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).