1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one

C10H11BrO2 — CID 118830117

IUPAC1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CO)cc1Br
InChIInChI=1S/C10H11BrO2/c1-7(13)4-9-3-2-8(6-12)5-10(9)11/h2-3,5,12H,4,6H2,1H3
InChIKeyGHJBXIDYFUGFIW-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.07
Rot. Bonds3

About 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one

1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one (PubChem CID 118830117) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one
PubChem CID118830117
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CO)cc1Br
InChIInChI=1S/C10H11BrO2/c1-7(13)4-9-3-2-8(6-12)5-10(9)11/h2-3,5,12H,4,6H2,1H3
InChIKeyGHJBXIDYFUGFIW-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile
CID 131169312
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one
CID 83903584
[3-bromo-4-(3-bromopropyl)phenyl]methanol
CID 134625359
[4-(3-aminopropyl)-3-bromophenyl]methanol
CID 84802538
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
1-bromo-1-[2-bromo-5-(hydroxymethyl)phenyl]propan-2-one
CID 131190688
[3-bromo-4-[(dibutylamino)methyl]phenyl]methanol
CID 11624042
2-[2-bromo-4-(hydroxymethyl)phenyl]propanoic acid
CID 84806104
1-[4-(hydroxymethyl)-2-pyridinyl]propan-2-one
CID 147791657
1-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 118835962
1-[4-(bromomethyl)-3-methylphenyl]propan-2-one
CID 131190669

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one (CID 118830117) is 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one is CC(=O)Cc1ccc(CO)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one?
The InChIKey is GHJBXIDYFUGFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-7(13)4-9-3-2-8(6-12)5-10(9)11/h2-3,5,12H,4,6H2,1H3.
What are the key properties of 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one?
1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one has a molecular weight of 243.10 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 118830117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).