1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one

C12H15BrO3 — CID 134616886

IUPAC1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one
SMILESCCOc1ccc(CO)c(CC(=O)CBr)c1
InChIInChI=1S/C12H15BrO3/c1-2-16-12-4-3-9(8-14)10(6-12)5-11(15)7-13/h3-4,6,14H,2,5,7-8H2,1H3
InChIKeyFKWOVPQLAAWPOH-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.08
Rot. Bonds6

About 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one

1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one (PubChem CID 134616886) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one
PubChem CID134616886
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one
SMILESCCOc1ccc(CO)c(CC(=O)CBr)c1
InChIInChI=1S/C12H15BrO3/c1-2-16-12-4-3-9(8-14)10(6-12)5-11(15)7-13/h3-4,6,14H,2,5,7-8H2,1H3
InChIKeyFKWOVPQLAAWPOH-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
CID 83941643
(5-ethoxy-2-methoxyphenyl)methanol
CID 82643938
1-(2,5-diethoxyphenyl)heptan-4-one
CID 83942828
1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
CID 134616696
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
CID 134616284
methyl 3-(4-ethoxy-2-ethylphenyl)propanoate
CID 82552040
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
1-(2-amino-4-methoxyphenyl)-3-bromopropan-2-one
CID 118826696
2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656923
1-(2-chloro-5-ethoxyphenyl)hexan-2-one
CID 123981340
2-(aminomethyl)-3-(4-ethoxy-2-ethylphenyl)propan-1-ol
CID 83941663

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one (CID 134616886) is 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one is CCOc1ccc(CO)c(CC(=O)CBr)c1.
What is the InChIKey of 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one?
The InChIKey is FKWOVPQLAAWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-2-16-12-4-3-9(8-14)10(6-12)5-11(15)7-13/h3-4,6,14H,2,5,7-8H2,1H3.
What are the key properties of 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one?
1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one has a molecular weight of 287.15 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).