2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one

C8H14NOP — CID 58885307

IUPAC2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
SMILESO=C1CCC2CN(P)CC2C1
InChIInChI=1S/C8H14NOP/c10-8-2-1-6-4-9(11)5-7(6)3-8/h6-7H,1-5,11H2
InChIKeyAJIOFSXQQLLAON-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.08
Rot. Bonds

About 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one

2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one (PubChem CID 58885307) has the molecular formula C8H14NOP and a molecular weight of 171.18 g/mol. Its IUPAC name is 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one.

Molecular Properties

Compound Name2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
PubChem CID58885307
Molecular FormulaC8H14NOP
Molecular Weight171.18 g/mol
Exact Mass171.08
IUPAC Name2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
SMILESO=C1CCC2CN(P)CC2C1
InChIInChI=1S/C8H14NOP/c10-8-2-1-6-4-9(11)5-7(6)3-8/h6-7H,1-5,11H2
InChIKeyAJIOFSXQQLLAON-UHFFFAOYSA-N
XLogP1.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 51.08
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 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?
The IUPAC name of 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one (CID 58885307) is 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one.
What is the SMILES notation for 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?
The canonical SMILES for 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one is O=C1CCC2CN(P)CC2C1.
What is the InChIKey of 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?
The InChIKey is AJIOFSXQQLLAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NOP/c10-8-2-1-6-4-9(11)5-7(6)3-8/h6-7H,1-5,11H2.
What are the key properties of 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?
2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one has a molecular weight of 171.18 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one is sourced from PubChem (CID 58885307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).