2,3,4,4a,5,6,6a,7-octahydrophenanthridine

C13H17N — CID 91176715

IUPAC2,3,4,4a,5,6,6a,7-octahydrophenanthridine
SMILESC1=CCC2CNC3CCCC=C3C2=C1
InChIInChI=1S/C13H17N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-2,6-7,10,13-14H,3-5,8-9H2
InChIKeyMFUXUXNOMUCFCW-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.57
Rot. Bonds

About 2,3,4,4a,5,6,6a,7-octahydrophenanthridine

2,3,4,4a,5,6,6a,7-octahydrophenanthridine (PubChem CID 91176715) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2,3,4,4a,5,6,6a,7-octahydrophenanthridine.

Molecular Properties

Compound Name2,3,4,4a,5,6,6a,7-octahydrophenanthridine
PubChem CID91176715
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2,3,4,4a,5,6,6a,7-octahydrophenanthridine
SMILESC1=CCC2CNC3CCCC=C3C2=C1
InChIInChI=1S/C13H17N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-2,6-7,10,13-14H,3-5,8-9H2
InChIKeyMFUXUXNOMUCFCW-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,6a,7-octahydrophenanthridine?
The IUPAC name of 2,3,4,4a,5,6,6a,7-octahydrophenanthridine (CID 91176715) is 2,3,4,4a,5,6,6a,7-octahydrophenanthridine.
What is the SMILES notation for 2,3,4,4a,5,6,6a,7-octahydrophenanthridine?
The canonical SMILES for 2,3,4,4a,5,6,6a,7-octahydrophenanthridine is C1=CCC2CNC3CCCC=C3C2=C1.
What is the InChIKey of 2,3,4,4a,5,6,6a,7-octahydrophenanthridine?
The InChIKey is MFUXUXNOMUCFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-2,6-7,10,13-14H,3-5,8-9H2.
What are the key properties of 2,3,4,4a,5,6,6a,7-octahydrophenanthridine?
2,3,4,4a,5,6,6a,7-octahydrophenanthridine has a molecular weight of 187.29 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,6a,7-octahydrophenanthridine is sourced from PubChem (CID 91176715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).