2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one

C13H15NO — CID 67726487

IUPAC2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one
SMILESO=C1CCC2=C3C=CC=CC3CNC2C1
InChIInChI=1S/C13H15NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-4,9,13-14H,5-8H2
InChIKeyVTYDMSNEPUAZSR-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.75
Rot. Bonds

About 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one

2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one (PubChem CID 67726487) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one.

Molecular Properties

Compound Name2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one
PubChem CID67726487
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one
SMILESO=C1CCC2=C3C=CC=CC3CNC2C1
InChIInChI=1S/C13H15NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-4,9,13-14H,5-8H2
InChIKeyVTYDMSNEPUAZSR-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one?
The IUPAC name of 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one (CID 67726487) is 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one.
What is the SMILES notation for 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one?
The canonical SMILES for 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one is O=C1CCC2=C3C=CC=CC3CNC2C1.
What is the InChIKey of 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one?
The InChIKey is VTYDMSNEPUAZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-4,9,13-14H,5-8H2.
What are the key properties of 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one?
2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one has a molecular weight of 201.27 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5,6,6a-hexahydro-1H-phenanthridin-3-one is sourced from PubChem (CID 67726487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).