1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one

C10H10Br2O2 — CID 131030464

IUPAC1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(O)c1CBr
InChIInChI=1S/C10H10Br2O2/c1-6(13)10(12)7-3-2-4-9(14)8(7)5-11/h2-4,10,14H,5H2,1H3
InChIKeyVGFWMJHDMWRJNL-UHFFFAOYSA-N
MW322.00 g/mol
LogP3.31
Rot. Bonds3

About 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one

1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one (PubChem CID 131030464) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one
PubChem CID131030464
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(O)c1CBr
InChIInChI=1S/C10H10Br2O2/c1-6(13)10(12)7-3-2-4-9(14)8(7)5-11/h2-4,10,14H,5H2,1H3
InChIKeyVGFWMJHDMWRJNL-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one (CID 131030464) is 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one is CC(=O)C(Br)c1cccc(O)c1CBr.
What is the InChIKey of 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one?
The InChIKey is VGFWMJHDMWRJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c1-6(13)10(12)7-3-2-4-9(14)8(7)5-11/h2-4,10,14H,5H2,1H3.
What are the key properties of 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one?
1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one has a molecular weight of 322.00 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one is sourced from PubChem (CID 131030464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).