1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline

C13H17N — CID 19093649

IUPAC1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline
SMILESC1=CC2CC=C3CNCCC3C2C=C1
InChIInChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-4,6,10,12-14H,5,7-9H2
InChIKeyUBMURBSGNZZRRT-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.28
Rot. Bonds

About 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline

1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline (PubChem CID 19093649) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline
PubChem CID19093649
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline
SMILESC1=CC2CC=C3CNCCC3C2C=C1
InChIInChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-4,6,10,12-14H,5,7-9H2
InChIKeyUBMURBSGNZZRRT-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
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 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline?
The IUPAC name of 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline (CID 19093649) is 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline.
What is the SMILES notation for 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline?
The canonical SMILES for 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline is C1=CC2CC=C3CNCCC3C2C=C1.
What is the InChIKey of 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline?
The InChIKey is UBMURBSGNZZRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-4,6,10,12-14H,5,7-9H2.
What are the key properties of 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline?
1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline has a molecular weight of 187.29 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline is sourced from PubChem (CID 19093649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).