5-bromo-2,3-dihydroxycyclohex-2-en-1-one

C6H7BrO3 — CID 22263460

IUPAC5-bromo-2,3-dihydroxycyclohex-2-en-1-one
SMILESO=C1CC(Br)CC(O)=C1O
InChIInChI=1S/C6H7BrO3/c7-3-1-4(8)6(10)5(9)2-3/h3,8,10H,1-2H2
InChIKeyRVHJPGBKCFTVRH-UHFFFAOYSA-N
MW207.02 g/mol
LogP1.44
Rot. Bonds

About 5-bromo-2,3-dihydroxycyclohex-2-en-1-one

5-bromo-2,3-dihydroxycyclohex-2-en-1-one (PubChem CID 22263460) has the molecular formula C6H7BrO3 and a molecular weight of 207.02 g/mol. Its IUPAC name is 5-bromo-2,3-dihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-bromo-2,3-dihydroxycyclohex-2-en-1-one
PubChem CID22263460
Molecular FormulaC6H7BrO3
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Name5-bromo-2,3-dihydroxycyclohex-2-en-1-one
SMILESO=C1CC(Br)CC(O)=C1O
InChIInChI=1S/C6H7BrO3/c7-3-1-4(8)6(10)5(9)2-3/h3,8,10H,1-2H2
InChIKeyRVHJPGBKCFTVRH-UHFFFAOYSA-N
XLogP1.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-bromo-2,3-dihydroxycyclohex-2-en-1-one?
The IUPAC name of 5-bromo-2,3-dihydroxycyclohex-2-en-1-one (CID 22263460) is 5-bromo-2,3-dihydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-bromo-2,3-dihydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-bromo-2,3-dihydroxycyclohex-2-en-1-one is O=C1CC(Br)CC(O)=C1O.
What is the InChIKey of 5-bromo-2,3-dihydroxycyclohex-2-en-1-one?
The InChIKey is RVHJPGBKCFTVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO3/c7-3-1-4(8)6(10)5(9)2-3/h3,8,10H,1-2H2.
What are the key properties of 5-bromo-2,3-dihydroxycyclohex-2-en-1-one?
5-bromo-2,3-dihydroxycyclohex-2-en-1-one has a molecular weight of 207.02 g/mol, XLogP of 1.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 22263460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).