2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione

C13H10O2 — CID 56679798

IUPAC2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione
SMILESCc1ccc(C=C2C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H10O2/c1-9-2-4-10(5-3-9)8-11-12(14)6-7-13(11)15/h2-8H,1H3
InChIKeyHKHZJRLFCJEQJO-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.09
Rot. Bonds1

About 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione

2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione (PubChem CID 56679798) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione
PubChem CID56679798
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione
SMILESCc1ccc(C=C2C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H10O2/c1-9-2-4-10(5-3-9)8-11-12(14)6-7-13(11)15/h2-8H,1H3
InChIKeyHKHZJRLFCJEQJO-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione (CID 56679798) is 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione is Cc1ccc(C=C2C(=O)C=CC2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione?
The InChIKey is HKHZJRLFCJEQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c1-9-2-4-10(5-3-9)8-11-12(14)6-7-13(11)15/h2-8H,1H3.
What are the key properties of 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione?
2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione has a molecular weight of 198.22 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylidene]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 56679798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).