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

C10H10BrClO2 — CID 130864232

IUPAC1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(Cl)ccc1CO
InChIInChI=1S/C10H10BrClO2/c1-6(14)10(11)9-4-8(12)3-2-7(9)5-13/h2-4,10,13H,5H2,1H3
InChIKeyZIEKHMSNHDJRJA-UHFFFAOYSA-N
MW277.55 g/mol
LogP2.86
Rot. Bonds3

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

1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one (PubChem CID 130864232) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is 1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one
PubChem CID130864232
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(Cl)ccc1CO
InChIInChI=1S/C10H10BrClO2/c1-6(14)10(11)9-4-8(12)3-2-7(9)5-13/h2-4,10,13H,5H2,1H3
InChIKeyZIEKHMSNHDJRJA-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-(4-chloro-2-hydroxyphenyl)propan-2-one
CID 130780288
1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 131054365
1-bromo-1-[5-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640445
1-bromo-1-[2-(bromomethyl)-5-methylphenyl]propan-2-one
CID 131215304
1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
CID 130940305
1-bromo-1-[2-bromo-5-(hydroxymethyl)phenyl]propan-2-one
CID 131190688
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
CID 131303123
2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345
2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid
CID 170837148
2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid
CID 25169539

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one (CID 130864232) is 1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one is CC(=O)C(Br)c1cc(Cl)ccc1CO.
What is the InChIKey of 1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one?
The InChIKey is ZIEKHMSNHDJRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6(14)10(11)9-4-8(12)3-2-7(9)5-13/h2-4,10,13H,5H2,1H3.
What are the key properties of 1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one?
1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one has a molecular weight of 277.55 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 130864232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).