2-methylidene-5-phenylcyclohexane-1,3-dione

C13H12O2 — CID 54567672

IUPAC2-methylidene-5-phenylcyclohexane-1,3-dione
SMILESC=C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C13H12O2/c1-9-12(14)7-11(8-13(9)15)10-5-3-2-4-6-10/h2-6,11H,1,7-8H2
InChIKeyZUZMWRGYVJOSNB-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.26
Rot. Bonds1

About 2-methylidene-5-phenylcyclohexane-1,3-dione

2-methylidene-5-phenylcyclohexane-1,3-dione (PubChem CID 54567672) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-methylidene-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-methylidene-5-phenylcyclohexane-1,3-dione
PubChem CID54567672
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name2-methylidene-5-phenylcyclohexane-1,3-dione
SMILESC=C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C13H12O2/c1-9-12(14)7-11(8-13(9)15)10-5-3-2-4-6-10/h2-6,11H,1,7-8H2
InChIKeyZUZMWRGYVJOSNB-UHFFFAOYSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.26
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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Related Compounds

2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione
CID 10890110
7-phenyl-1,6,7,8-tetrahydroquinoline-4,5-dione
CID 18317774
(7R)-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione
CID 30033725
2,3-bis(hydroxyimino)-5-phenylcyclohexan-1-one
CID 135530271
6-phenyl-6,7-dihydro-5H-quinolin-8-one
CID 12036201
(6R)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one
CID 7340088
9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 46243563
1,4-diphenylpiperidine-2,6-dione
CID 2812798
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid
CID 135511326
(4R,7S)-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 872442
(7R)-2-amino-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 738767

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-methylidene-5-phenylcyclohexane-1,3-dione (CID 54567672) is 2-methylidene-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-methylidene-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-methylidene-5-phenylcyclohexane-1,3-dione is C=C1C(=O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-methylidene-5-phenylcyclohexane-1,3-dione?
The InChIKey is ZUZMWRGYVJOSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-9-12(14)7-11(8-13(9)15)10-5-3-2-4-6-10/h2-6,11H,1,7-8H2.
What are the key properties of 2-methylidene-5-phenylcyclohexane-1,3-dione?
2-methylidene-5-phenylcyclohexane-1,3-dione has a molecular weight of 200.24 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 54567672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).