2-bromo-3-hydroxycyclohex-2-en-1-one

C6H7BrO2 — CID 2728340

IUPAC2-bromo-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1Br
InChIInChI=1S/C6H7BrO2/c7-6-4(8)2-1-3-5(6)9/h8H,1-3H2
InChIKeyQITGBTIPNHLNJV-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.90
Rot. Bonds

About 2-bromo-3-hydroxycyclohex-2-en-1-one

2-bromo-3-hydroxycyclohex-2-en-1-one (PubChem CID 2728340) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 2-bromo-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-bromo-3-hydroxycyclohex-2-en-1-one
PubChem CID2728340
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name2-bromo-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1Br
InChIInChI=1S/C6H7BrO2/c7-6-4(8)2-1-3-5(6)9/h8H,1-3H2
InChIKeyQITGBTIPNHLNJV-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-bromo-3-hydroxycyclohex-2-en-1-one (CID 2728340) is 2-bromo-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-bromo-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-bromo-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1Br.
What is the InChIKey of 2-bromo-3-hydroxycyclohex-2-en-1-one?
The InChIKey is QITGBTIPNHLNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c7-6-4(8)2-1-3-5(6)9/h8H,1-3H2.
What are the key properties of 2-bromo-3-hydroxycyclohex-2-en-1-one?
2-bromo-3-hydroxycyclohex-2-en-1-one has a molecular weight of 191.02 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 2728340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).