1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol

C13H17NO — CID 70538927

IUPAC1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol
SMILESOC1=CC2=C3CCCCC3NCC2C=C1
InChIInChI=1S/C13H17NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h5-7,9,13-15H,1-4,8H2
InChIKeyKIJGPSQZHUJRDA-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.46
Rot. Bonds

About 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol

1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol (PubChem CID 70538927) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol
PubChem CID70538927
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol
SMILESOC1=CC2=C3CCCCC3NCC2C=C1
InChIInChI=1S/C13H17NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h5-7,9,13-15H,1-4,8H2
InChIKeyKIJGPSQZHUJRDA-UHFFFAOYSA-N
XLogP2.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol?
The IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol (CID 70538927) is 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol?
The canonical SMILES for 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol is OC1=CC2=C3CCCCC3NCC2C=C1.
What is the InChIKey of 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol?
The InChIKey is KIJGPSQZHUJRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h5-7,9,13-15H,1-4,8H2.
What are the key properties of 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol?
1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol has a molecular weight of 203.28 g/mol, XLogP of 2.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol is sourced from PubChem (CID 70538927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).