3,5,6,7,8,8a-hexahydro-1,6-naphthyridine

C8H12N2 — CID 90721065

IUPAC3,5,6,7,8,8a-hexahydro-1,6-naphthyridine
SMILESC1=NC2CCNCC2=CC1
InChIInChI=1S/C8H12N2/c1-2-7-6-9-5-3-8(7)10-4-1/h2,4,8-9H,1,3,5-6H2
InChIKeyFYKFRGKQSWALMO-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.75
Rot. Bonds

About 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine

3,5,6,7,8,8a-hexahydro-1,6-naphthyridine (PubChem CID 90721065) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine.

Molecular Properties

Compound Name3,5,6,7,8,8a-hexahydro-1,6-naphthyridine
PubChem CID90721065
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3,5,6,7,8,8a-hexahydro-1,6-naphthyridine
SMILESC1=NC2CCNCC2=CC1
InChIInChI=1S/C8H12N2/c1-2-7-6-9-5-3-8(7)10-4-1/h2,4,8-9H,1,3,5-6H2
InChIKeyFYKFRGKQSWALMO-UHFFFAOYSA-N
XLogP0.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine?
The IUPAC name of 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine (CID 90721065) is 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine.
What is the SMILES notation for 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine?
The canonical SMILES for 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine is C1=NC2CCNCC2=CC1.
What is the InChIKey of 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine?
The InChIKey is FYKFRGKQSWALMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-7-6-9-5-3-8(7)10-4-1/h2,4,8-9H,1,3,5-6H2.
What are the key properties of 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine?
3,5,6,7,8,8a-hexahydro-1,6-naphthyridine has a molecular weight of 136.20 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7,8,8a-hexahydro-1,6-naphthyridine is sourced from PubChem (CID 90721065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).