3,4,4a,5-tetrahydro-2H-phenanthridin-6-one

C13H13NO — CID 152763997

IUPAC3,4,4a,5-tetrahydro-2H-phenanthridin-6-one
SMILESO=C1NC2CCCC=C2c2ccccc21
InChIInChI=1S/C13H13NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,5-7,12H,3-4,8H2,(H,14,15)
InChIKeyFPLPPTZXNXDEPW-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.37
Rot. Bonds

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

3,4,4a,5-tetrahydro-2H-phenanthridin-6-one (PubChem CID 152763997) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-2H-phenanthridin-6-one.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-phenanthridin-6-one
PubChem CID152763997
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name3,4,4a,5-tetrahydro-2H-phenanthridin-6-one
SMILESO=C1NC2CCCC=C2c2ccccc21
InChIInChI=1S/C13H13NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,5-7,12H,3-4,8H2,(H,14,15)
InChIKeyFPLPPTZXNXDEPW-UHFFFAOYSA-N
XLogP2.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-2H-phenanthridin-6-one?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-phenanthridin-6-one (CID 152763997) is 3,4,4a,5-tetrahydro-2H-phenanthridin-6-one.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-phenanthridin-6-one?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-phenanthridin-6-one is O=C1NC2CCCC=C2c2ccccc21.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-phenanthridin-6-one?
The InChIKey is FPLPPTZXNXDEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,5-7,12H,3-4,8H2,(H,14,15).
What are the key properties of 3,4,4a,5-tetrahydro-2H-phenanthridin-6-one?
3,4,4a,5-tetrahydro-2H-phenanthridin-6-one has a molecular weight of 199.25 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-2H-phenanthridin-6-one is sourced from PubChem (CID 152763997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).