5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline

C10H17N — CID 90972116

IUPAC5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline
SMILESC=C1CCCC2CNCCC12
InChIInChI=1S/C10H17N/c1-8-3-2-4-9-7-11-6-5-10(8)9/h9-11H,1-7H2
InChIKeyWKEBBLZIUJPQAA-UHFFFAOYSA-N
MW151.25 g/mol
LogP1.95
Rot. Bonds

About 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline

5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 90972116) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID90972116
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline
SMILESC=C1CCCC2CNCCC12
InChIInChI=1S/C10H17N/c1-8-3-2-4-9-7-11-6-5-10(8)9/h9-11H,1-7H2
InChIKeyWKEBBLZIUJPQAA-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 51.95
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 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline (CID 90972116) is 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline is C=C1CCCC2CNCCC12.
What is the InChIKey of 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is WKEBBLZIUJPQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-8-3-2-4-9-7-11-6-5-10(8)9/h9-11H,1-7H2.
What are the key properties of 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline?
5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 151.25 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 90972116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).