2-phenylspiro[2.4]heptane-4,7-dione

C13H12O2 — CID 132603438

IUPAC2-phenylspiro[2.4]heptane-4,7-dione
SMILESO=C1CCC(=O)C12CC2c1ccccc1
InChIInChI=1S/C13H12O2/c14-11-6-7-12(15)13(11)8-10(13)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyXALTYHMMTSEDRX-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.09
Rot. Bonds1

About 2-phenylspiro[2.4]heptane-4,7-dione

2-phenylspiro[2.4]heptane-4,7-dione (PubChem CID 132603438) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-phenylspiro[2.4]heptane-4,7-dione.

Molecular Properties

Compound Name2-phenylspiro[2.4]heptane-4,7-dione
PubChem CID132603438
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name2-phenylspiro[2.4]heptane-4,7-dione
SMILESO=C1CCC(=O)C12CC2c1ccccc1
InChIInChI=1S/C13H12O2/c14-11-6-7-12(15)13(11)8-10(13)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyXALTYHMMTSEDRX-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 ≤ 500200.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-phenylspiro[2.5]octan-8-one
CID 14952236
1-chloro-4-(1,2-diphenylcyclopropyl)benzene
CID 166440166
7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione
CID 42611612
2,2,3-triphenylcyclopentan-1-one
CID 90111687
4-[(1R)-2,2-diphenylcyclopropyl]pyridine
CID 7103626
(6S,11S)-11-phenylspiro[5.5]undecan-5-one
CID 102210888
(2'S,3S)-2-oxo-2'-phenylspiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
CID 99979078
(2S,3R)-2-phenyl-1-azaspiro[2.5]octan-4-one
CID 135031754
[(1R,2S)-1-methyl-2-phenylcyclopropyl]methanol
CID 10607081
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339

Frequently Asked Questions

What is the IUPAC name of 2-phenylspiro[2.4]heptane-4,7-dione?
The IUPAC name of 2-phenylspiro[2.4]heptane-4,7-dione (CID 132603438) is 2-phenylspiro[2.4]heptane-4,7-dione.
What is the SMILES notation for 2-phenylspiro[2.4]heptane-4,7-dione?
The canonical SMILES for 2-phenylspiro[2.4]heptane-4,7-dione is O=C1CCC(=O)C12CC2c1ccccc1.
What is the InChIKey of 2-phenylspiro[2.4]heptane-4,7-dione?
The InChIKey is XALTYHMMTSEDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c14-11-6-7-12(15)13(11)8-10(13)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 2-phenylspiro[2.4]heptane-4,7-dione?
2-phenylspiro[2.4]heptane-4,7-dione has a molecular weight of 200.24 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-phenylspiro[2.4]heptane-4,7-dione is sourced from PubChem (CID 132603438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).