3,4,6,7,8,8a-hexahydrocinnoline

C8H12N2 — CID 91804155

IUPAC3,4,6,7,8,8a-hexahydrocinnoline
SMILESC1=C2CCN=NC2CCC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h3,8H,1-2,4-6H2
InChIKeyJHYAOLMHPYKTFP-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.32
Rot. Bonds

About 3,4,6,7,8,8a-hexahydrocinnoline

3,4,6,7,8,8a-hexahydrocinnoline (PubChem CID 91804155) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydrocinnoline.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydrocinnoline
PubChem CID91804155
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3,4,6,7,8,8a-hexahydrocinnoline
SMILESC1=C2CCN=NC2CCC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h3,8H,1-2,4-6H2
InChIKeyJHYAOLMHPYKTFP-UHFFFAOYSA-N
XLogP2.32
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11073491
6-Azido-1-ethenylcyclohexene
CID 101490378
3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine
CID 77181484
3-(Cycloundecen-1-yl)-1,2-diazacycloundecene
CID 77181552
3-(Cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine
CID 77181591
3-Azido-1-ethyl-cyclohexene
CID 86623795
(2R)-2-azido-3-methylidene-1,2,6,7-tetrahydroindene
CID 89129566
3-Azido-1,2-dimethylcyclohexene
CID 90775284
6-Azido-1-ethylcyclohexene
CID 90971042
3,5,6,7,8,8a-Hexahydrocinnoline
CID 91116920
3,7,8,8a-Tetrahydrocinnoline
CID 91168124
3,5,8,8a-Tetrahydrocinnoline
CID 91222273

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydrocinnoline?
The IUPAC name of 3,4,6,7,8,8a-hexahydrocinnoline (CID 91804155) is 3,4,6,7,8,8a-hexahydrocinnoline.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydrocinnoline?
The canonical SMILES for 3,4,6,7,8,8a-hexahydrocinnoline is C1=C2CCN=NC2CCC1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydrocinnoline?
The InChIKey is JHYAOLMHPYKTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h3,8H,1-2,4-6H2.
What are the key properties of 3,4,6,7,8,8a-hexahydrocinnoline?
3,4,6,7,8,8a-hexahydrocinnoline has a molecular weight of 136.20 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydrocinnoline is sourced from PubChem (CID 91804155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).