1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one

C10H11BrO2 — CID 118819058

IUPAC1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Br)c(CO)c1
InChIInChI=1S/C10H11BrO2/c1-2-10(13)7-3-4-9(11)8(5-7)6-12/h3-5,12H,2,6H2,1H3
InChIKeyDGCGWHJRXVJKTO-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.53
Rot. Bonds3

About 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one

1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one (PubChem CID 118819058) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one
PubChem CID118819058
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Br)c(CO)c1
InChIInChI=1S/C10H11BrO2/c1-2-10(13)7-3-4-9(11)8(5-7)6-12/h3-5,12H,2,6H2,1H3
InChIKeyDGCGWHJRXVJKTO-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[3-chloro-4-(hydroxymethyl)phenyl]propan-1-one
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1-(4-bromo-3-nitrophenyl)propan-1-one
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1-(3-ethyl-4-sulfanylphenyl)propan-1-one
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1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134615569
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
4-bromo-3-propanoylbenzoic acid
CID 118834236
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
1-[4-[[2,4-di(propanoyl)phenyl]methyl]-3-propanoylphenyl]propan-1-one
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1-[4-bromo-3-(hydroxymethyl)phenyl]ethanol
CID 174370135

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one (CID 118819058) is 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one is CCC(=O)c1ccc(Br)c(CO)c1.
What is the InChIKey of 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one?
The InChIKey is DGCGWHJRXVJKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-2-10(13)7-3-4-9(11)8(5-7)6-12/h3-5,12H,2,6H2,1H3.
What are the key properties of 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one?
1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one has a molecular weight of 243.10 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one is sourced from PubChem (CID 118819058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).