2-methylidenecyclopent-3-en-1-one

C6H6O — CID 15805386

IUPAC2-methylidenecyclopent-3-en-1-one
SMILESC=C1C=CCC1=O
InChIInChI=1S/C6H6O/c1-5-3-2-4-6(5)7/h2-3H,1,4H2
InChIKeyBIRZJPYKFTXEHJ-UHFFFAOYSA-N
MW94.11 g/mol
LogP1.07
Rot. Bonds

About 2-methylidenecyclopent-3-en-1-one

2-methylidenecyclopent-3-en-1-one (PubChem CID 15805386) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is 2-methylidenecyclopent-3-en-1-one.

Molecular Properties

Compound Name2-methylidenecyclopent-3-en-1-one
PubChem CID15805386
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Name2-methylidenecyclopent-3-en-1-one
SMILESC=C1C=CCC1=O
InChIInChI=1S/C6H6O/c1-5-3-2-4-6(5)7/h2-3H,1,4H2
InChIKeyBIRZJPYKFTXEHJ-UHFFFAOYSA-N
XLogP1.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenecyclopent-3-en-1-one?
The IUPAC name of 2-methylidenecyclopent-3-en-1-one (CID 15805386) is 2-methylidenecyclopent-3-en-1-one.
What is the SMILES notation for 2-methylidenecyclopent-3-en-1-one?
The canonical SMILES for 2-methylidenecyclopent-3-en-1-one is C=C1C=CCC1=O.
What is the InChIKey of 2-methylidenecyclopent-3-en-1-one?
The InChIKey is BIRZJPYKFTXEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O/c1-5-3-2-4-6(5)7/h2-3H,1,4H2.
What are the key properties of 2-methylidenecyclopent-3-en-1-one?
2-methylidenecyclopent-3-en-1-one has a molecular weight of 94.11 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenecyclopent-3-en-1-one is sourced from PubChem (CID 15805386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).