1-(2-bromophenyl)-1-hydroxybutane-2,3-dione

C10H9BrO3 — CID 69126209

IUPAC1-(2-bromophenyl)-1-hydroxybutane-2,3-dione
SMILESCC(=O)C(=O)C(O)c1ccccc1Br
InChIInChI=1S/C10H9BrO3/c1-6(12)9(13)10(14)7-4-2-3-5-8(7)11/h2-5,10,14H,1H3
InChIKeyHDVIDGHETXJVLK-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.64
Rot. Bonds3

About 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione

1-(2-bromophenyl)-1-hydroxybutane-2,3-dione (PubChem CID 69126209) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-hydroxybutane-2,3-dione
PubChem CID69126209
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name1-(2-bromophenyl)-1-hydroxybutane-2,3-dione
SMILESCC(=O)C(=O)C(O)c1ccccc1Br
InChIInChI=1S/C10H9BrO3/c1-6(12)9(13)10(14)7-4-2-3-5-8(7)11/h2-5,10,14H,1H3
InChIKeyHDVIDGHETXJVLK-UHFFFAOYSA-N
XLogP1.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-1-hydroxybutan-2-one
CID 51032688
1-amino-1-(2-bromophenyl)propan-2-one
CID 116859743
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
2-(2-bromophenyl)-2-hydroxy-N-(4-methylphenyl)acetamide
CID 141424634
(1R)-1-(2-bromophenyl)ethanol;1-(2-bromophenyl)ethanone;methane
CID 161226581
[(1S)-1-(2-bromophenyl)ethyl] acetate
CID 130609094
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one
CID 141224766
2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62398436
(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
CID 124585261
(Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168117

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione?
The IUPAC name of 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione (CID 69126209) is 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione.
What is the SMILES notation for 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione?
The canonical SMILES for 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione is CC(=O)C(=O)C(O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione?
The InChIKey is HDVIDGHETXJVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(12)9(13)10(14)7-4-2-3-5-8(7)11/h2-5,10,14H,1H3.
What are the key properties of 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione?
1-(2-bromophenyl)-1-hydroxybutane-2,3-dione has a molecular weight of 257.08 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-hydroxybutane-2,3-dione is sourced from PubChem (CID 69126209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).