3-bromo-2-methylcyclohex-2-en-1-one

C7H9BrO — CID 557251

IUPAC3-bromo-2-methylcyclohex-2-en-1-one
SMILESCC1=C(Br)CCCC1=O
InChIInChI=1S/C7H9BrO/c1-5-6(8)3-2-4-7(5)9/h2-4H2,1H3
InChIKeyNSHUYSGRDDFOOC-UHFFFAOYSA-N
MW189.05 g/mol
LogP2.41
Rot. Bonds

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

3-bromo-2-methylcyclohex-2-en-1-one (PubChem CID 557251) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 3-bromo-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-bromo-2-methylcyclohex-2-en-1-one
PubChem CID557251
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name3-bromo-2-methylcyclohex-2-en-1-one
SMILESCC1=C(Br)CCCC1=O
InChIInChI=1S/C7H9BrO/c1-5-6(8)3-2-4-7(5)9/h2-4H2,1H3
InChIKeyNSHUYSGRDDFOOC-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.05
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-bromo-2-methylcyclohex-2-en-1-one (CID 557251) is 3-bromo-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-bromo-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-bromo-2-methylcyclohex-2-en-1-one is CC1=C(Br)CCCC1=O.
What is the InChIKey of 3-bromo-2-methylcyclohex-2-en-1-one?
The InChIKey is NSHUYSGRDDFOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c1-5-6(8)3-2-4-7(5)9/h2-4H2,1H3.
What are the key properties of 3-bromo-2-methylcyclohex-2-en-1-one?
3-bromo-2-methylcyclohex-2-en-1-one has a molecular weight of 189.05 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 557251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).