oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

C10H11O2P — CID 174600753

IUPACoxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESCc1cc2c(=O)c2c(C)c1C.O=P
InChIInChI=1S/C10H10O.HOP/c1-5-4-8-9(10(8)11)7(3)6(5)2;1-2/h4H,1-3H3;2H
InChIKeyAUPJBAPOUQETRG-UHFFFAOYSA-N
MW194.17 g/mol
LogP2.48
Rot. Bonds

About oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (PubChem CID 174600753) has the molecular formula C10H11O2P and a molecular weight of 194.17 g/mol. Its IUPAC name is oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.

Molecular Properties

Compound Nameoxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
PubChem CID174600753
Molecular FormulaC10H11O2P
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Nameoxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESCc1cc2c(=O)c2c(C)c1C.O=P
InChIInChI=1S/C10H10O.HOP/c1-5-4-8-9(10(8)11)7(3)6(5)2;1-2/h4H,1-3H3;2H
InChIKeyAUPJBAPOUQETRG-UHFFFAOYSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The IUPAC name of oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (CID 174600753) is oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.
What is the SMILES notation for oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The canonical SMILES for oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is Cc1cc2c(=O)c2c(C)c1C.O=P.
What is the InChIKey of oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The InChIKey is AUPJBAPOUQETRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.HOP/c1-5-4-8-9(10(8)11)7(3)6(5)2;1-2/h4H,1-3H3;2H.
What are the key properties of oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one has a molecular weight of 194.17 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is sourced from PubChem (CID 174600753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).