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

C10H10Br2O2 — CID 134624459

IUPAC3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1cccc(CO)c1Br
InChIInChI=1S/C10H10Br2O2/c11-5-4-9(14)8-3-1-2-7(6-13)10(8)12/h1-3,13H,4-6H2
InChIKeyDZKVFEGTKAJKPZ-UHFFFAOYSA-N
MW322.00 g/mol
LogP2.91
Rot. Bonds4

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

3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one (PubChem CID 134624459) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
PubChem CID134624459
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1cccc(CO)c1Br
InChIInChI=1S/C10H10Br2O2/c11-5-4-9(14)8-3-1-2-7(6-13)10(8)12/h1-3,13H,4-6H2
InChIKeyDZKVFEGTKAJKPZ-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 52.91
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

3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
CID 134624398
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
2-bromo-1-(2-bromo-3-ethylphenyl)ethanone
CID 130066516
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
1-(2-amino-3-bromophenyl)-3-bromopropan-1-one
CID 118824415
3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one
CID 131190472
1-(2-bromo-3-fluorophenyl)-3-chloropropan-1-one
CID 118841332
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131474617
[2-bromo-3-(3-bromopropyl)phenyl]methanol
CID 118993748
3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
CID 131417026
2-bromo-1-(2-bromo-3-hydroxyphenyl)ethanone
CID 130883630

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one (CID 134624459) is 3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one is O=C(CCBr)c1cccc(CO)c1Br.
What is the InChIKey of 3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one?
The InChIKey is DZKVFEGTKAJKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c11-5-4-9(14)8-3-1-2-7(6-13)10(8)12/h1-3,13H,4-6H2.
What are the key properties of 3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one?
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one has a molecular weight of 322.00 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one is sourced from PubChem (CID 134624459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).