3,4,6,6a,10a,10b-hexahydrophenanthridine

C13H15N — CID 91089479

IUPAC3,4,6,6a,10a,10b-hexahydrophenanthridine
SMILESC1=CC2CN=C3CCC=CC3C2C=C1
InChIInChI=1S/C13H15N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-3,5-7,10-12H,4,8-9H2
InChIKeyURBRSQRYTCZULY-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.77
Rot. Bonds

About 3,4,6,6a,10a,10b-hexahydrophenanthridine

3,4,6,6a,10a,10b-hexahydrophenanthridine (PubChem CID 91089479) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 3,4,6,6a,10a,10b-hexahydrophenanthridine.

Molecular Properties

Compound Name3,4,6,6a,10a,10b-hexahydrophenanthridine
PubChem CID91089479
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name3,4,6,6a,10a,10b-hexahydrophenanthridine
SMILESC1=CC2CN=C3CCC=CC3C2C=C1
InChIInChI=1S/C13H15N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-3,5-7,10-12H,4,8-9H2
InChIKeyURBRSQRYTCZULY-UHFFFAOYSA-N
XLogP2.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,6a,10a,10b-hexahydrophenanthridine?
The IUPAC name of 3,4,6,6a,10a,10b-hexahydrophenanthridine (CID 91089479) is 3,4,6,6a,10a,10b-hexahydrophenanthridine.
What is the SMILES notation for 3,4,6,6a,10a,10b-hexahydrophenanthridine?
The canonical SMILES for 3,4,6,6a,10a,10b-hexahydrophenanthridine is C1=CC2CN=C3CCC=CC3C2C=C1.
What is the InChIKey of 3,4,6,6a,10a,10b-hexahydrophenanthridine?
The InChIKey is URBRSQRYTCZULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-3,5-7,10-12H,4,8-9H2.
What are the key properties of 3,4,6,6a,10a,10b-hexahydrophenanthridine?
3,4,6,6a,10a,10b-hexahydrophenanthridine has a molecular weight of 185.27 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,6a,10a,10b-hexahydrophenanthridine is sourced from PubChem (CID 91089479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).