1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one

C10H10BrClO2 — CID 118801873

IUPAC1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1c(Br)cccc1CO
InChIInChI=1S/C10H10BrClO2/c11-8-3-1-2-7(6-13)10(8)9(14)4-5-12/h1-3,13H,4-6H2
InChIKeyVLIXYGRBPUNWAM-UHFFFAOYSA-N
MW277.55 g/mol
LogP2.75
Rot. Bonds4

About 1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one

1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one (PubChem CID 118801873) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is 1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one
PubChem CID118801873
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1c(Br)cccc1CO
InChIInChI=1S/C10H10BrClO2/c11-8-3-1-2-7(6-13)10(8)9(14)4-5-12/h1-3,13H,4-6H2
InChIKeyVLIXYGRBPUNWAM-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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Related Compounds

1-(2-bromo-6-methoxyphenyl)-3-chloropropan-1-one
CID 118841344
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
CID 119013900
1-(7-bromo-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 104645888
1-(3-bromo-2-ethylphenyl)-3-chloropropan-1-one
CID 118807664
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894
1-(2-bromo-3-fluorophenyl)-3-chloropropan-1-one
CID 118841332
2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 118992549
1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641952
1-(2-bromo-6-methylphenyl)-2-chloroethanone
CID 130742601
ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118809764
2-amino-1-[2-bromo-6-(methoxymethyl)phenyl]ethanone
CID 117398321

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one (CID 118801873) is 1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1c(Br)cccc1CO.
What is the InChIKey of 1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one?
The InChIKey is VLIXYGRBPUNWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c11-8-3-1-2-7(6-13)10(8)9(14)4-5-12/h1-3,13H,4-6H2.
What are the key properties of 1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one?
1-[2-bromo-6-(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-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 118801873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).