1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one

C10H10BrClO2 — CID 134615536

IUPAC1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(Br)cc(CO)c1
InChIInChI=1S/C10H10BrClO2/c11-9-4-7(6-13)3-8(5-9)10(14)1-2-12/h3-5,13H,1-2,6H2
InChIKeySUWGXRRTKIYEPQ-UHFFFAOYSA-N
MW277.55 g/mol
LogP2.75
Rot. Bonds4

About 1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one

1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one (PubChem CID 134615536) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is 1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one
PubChem CID134615536
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(Br)cc(CO)c1
InChIInChI=1S/C10H10BrClO2/c11-9-4-7(6-13)3-8(5-9)10(14)1-2-12/h3-5,13H,1-2,6H2
InChIKeySUWGXRRTKIYEPQ-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 52.75
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-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one (CID 134615536) is 1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1cc(Br)cc(CO)c1.
What is the InChIKey of 1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one?
The InChIKey is SUWGXRRTKIYEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c11-9-4-7(6-13)3-8(5-9)10(14)1-2-12/h3-5,13H,1-2,6H2.
What are the key properties of 1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one?
1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one has a molecular weight of 277.55 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 134615536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).