3-bromo-2-methylcyclopent-2-en-1-one

C6H7BrO — CID 11298257

IUPAC3-bromo-2-methylcyclopent-2-en-1-one
SMILESCC1=C(Br)CCC1=O
InChIInChI=1S/C6H7BrO/c1-4-5(7)2-3-6(4)8/h2-3H2,1H3
InChIKeyGXCPEPROSRBVHU-UHFFFAOYSA-N
MW175.02 g/mol
LogP2.02
Rot. Bonds

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

3-bromo-2-methylcyclopent-2-en-1-one (PubChem CID 11298257) has the molecular formula C6H7BrO and a molecular weight of 175.02 g/mol. Its IUPAC name is 3-bromo-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-bromo-2-methylcyclopent-2-en-1-one
PubChem CID11298257
Molecular FormulaC6H7BrO
Molecular Weight175.02 g/mol
Exact Mass173.97
IUPAC Name3-bromo-2-methylcyclopent-2-en-1-one
SMILESCC1=C(Br)CCC1=O
InChIInChI=1S/C6H7BrO/c1-4-5(7)2-3-6(4)8/h2-3H2,1H3
InChIKeyGXCPEPROSRBVHU-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.02
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-bromo-2-methylcyclopent-2-en-1-one (CID 11298257) is 3-bromo-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-bromo-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-bromo-2-methylcyclopent-2-en-1-one is CC1=C(Br)CCC1=O.
What is the InChIKey of 3-bromo-2-methylcyclopent-2-en-1-one?
The InChIKey is GXCPEPROSRBVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO/c1-4-5(7)2-3-6(4)8/h2-3H2,1H3.
What are the key properties of 3-bromo-2-methylcyclopent-2-en-1-one?
3-bromo-2-methylcyclopent-2-en-1-one has a molecular weight of 175.02 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 11298257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).