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

C6H7BrO2 — CID 6425083

IUPAC3-bromo-2-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(Br)=C1O
InChIInChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h9H,1-3H2
InChIKeyMRXKMDGGQDIKQZ-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.90
Rot. Bonds

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

3-bromo-2-hydroxycyclohex-2-en-1-one (PubChem CID 6425083) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 3-bromo-2-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3-bromo-2-hydroxycyclohex-2-en-1-one
PubChem CID6425083
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name3-bromo-2-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(Br)=C1O
InChIInChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h9H,1-3H2
InChIKeyMRXKMDGGQDIKQZ-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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxycyclohex-2-en-1-one?
The IUPAC name of 3-bromo-2-hydroxycyclohex-2-en-1-one (CID 6425083) is 3-bromo-2-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 3-bromo-2-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 3-bromo-2-hydroxycyclohex-2-en-1-one is O=C1CCCC(Br)=C1O.
What is the InChIKey of 3-bromo-2-hydroxycyclohex-2-en-1-one?
The InChIKey is MRXKMDGGQDIKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h9H,1-3H2.
What are the key properties of 3-bromo-2-hydroxycyclohex-2-en-1-one?
3-bromo-2-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 3-bromo-2-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 6425083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).