3,5,6,7,8,8a-hexahydrocinnoline

C8H12N2 — CID 91116920

IUPAC3,5,6,7,8,8a-hexahydrocinnoline
SMILESC1=C2CCCCC2N=NC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h5,8H,1-4,6H2
InChIKeyFSUGNFGIMXHUBD-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.32
Rot. Bonds

About 3,5,6,7,8,8a-hexahydrocinnoline

3,5,6,7,8,8a-hexahydrocinnoline (PubChem CID 91116920) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3,5,6,7,8,8a-hexahydrocinnoline.

Molecular Properties

Compound Name3,5,6,7,8,8a-hexahydrocinnoline
PubChem CID91116920
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3,5,6,7,8,8a-hexahydrocinnoline
SMILESC1=C2CCCCC2N=NC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h5,8H,1-4,6H2
InChIKeyFSUGNFGIMXHUBD-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

3-Azido-1-methylcyclohex-1-ene
CID 11073491
Di(cyclohex-2-en-1-yl)diazene
CID 60113966
3-Azido-1-ethyl-cyclohexene
CID 86623795
6-Azido-1-ethylcyclohexene
CID 90971042
3,7,8,8a-Tetrahydrocinnoline
CID 91168124
3,5,8,8a-Tetrahydrocinnoline
CID 91222273
6-Azido-1-methylcyclohex-1-ene
CID 91419492
3,4,6,7,8,8a-Hexahydrocinnoline
CID 91804155
3,4,6,8a-Tetrahydrocinnoline
CID 91805392
(6S)-6-azido-1-methyl-4-propan-2-ylidenecyclohexene
CID 130705004

Frequently Asked Questions

What is the IUPAC name of 3,5,6,7,8,8a-hexahydrocinnoline?
The IUPAC name of 3,5,6,7,8,8a-hexahydrocinnoline (CID 91116920) is 3,5,6,7,8,8a-hexahydrocinnoline.
What is the SMILES notation for 3,5,6,7,8,8a-hexahydrocinnoline?
The canonical SMILES for 3,5,6,7,8,8a-hexahydrocinnoline is C1=C2CCCCC2N=NC1.
What is the InChIKey of 3,5,6,7,8,8a-hexahydrocinnoline?
The InChIKey is FSUGNFGIMXHUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h5,8H,1-4,6H2.
What are the key properties of 3,5,6,7,8,8a-hexahydrocinnoline?
3,5,6,7,8,8a-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 3,5,6,7,8,8a-hexahydrocinnoline is sourced from PubChem (CID 91116920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).