1,2,3,4,4a,5,6,8a-octahydrocinnoline

C8H14N2 — CID 173072182

IUPAC1,2,3,4,4a,5,6,8a-octahydrocinnoline
SMILESC1=CC2NNCCC2CC1
InChIInChI=1S/C8H14N2/c1-2-4-8-7(3-1)5-6-9-10-8/h2,4,7-10H,1,3,5-6H2
InChIKeyFIQCDJQCBSQHLS-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.82
Rot. Bonds

About 1,2,3,4,4a,5,6,8a-octahydrocinnoline

1,2,3,4,4a,5,6,8a-octahydrocinnoline (PubChem CID 173072182) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,8a-octahydrocinnoline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,8a-octahydrocinnoline
PubChem CID173072182
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name1,2,3,4,4a,5,6,8a-octahydrocinnoline
SMILESC1=CC2NNCCC2CC1
InChIInChI=1S/C8H14N2/c1-2-4-8-7(3-1)5-6-9-10-8/h2,4,7-10H,1,3,5-6H2
InChIKeyFIQCDJQCBSQHLS-UHFFFAOYSA-N
XLogP0.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.82
H-Bond Donors ≤ 52
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 1,2,3,4,4a,5,6,8a-octahydrocinnoline?
The IUPAC name of 1,2,3,4,4a,5,6,8a-octahydrocinnoline (CID 173072182) is 1,2,3,4,4a,5,6,8a-octahydrocinnoline.
What is the SMILES notation for 1,2,3,4,4a,5,6,8a-octahydrocinnoline?
The canonical SMILES for 1,2,3,4,4a,5,6,8a-octahydrocinnoline is C1=CC2NNCCC2CC1.
What is the InChIKey of 1,2,3,4,4a,5,6,8a-octahydrocinnoline?
The InChIKey is FIQCDJQCBSQHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-2-4-8-7(3-1)5-6-9-10-8/h2,4,7-10H,1,3,5-6H2.
What are the key properties of 1,2,3,4,4a,5,6,8a-octahydrocinnoline?
1,2,3,4,4a,5,6,8a-octahydrocinnoline has a molecular weight of 138.21 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,8a-octahydrocinnoline is sourced from PubChem (CID 173072182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).