3,4,4a,5,6,8a-hexahydrocinnoline

C8H12N2 — CID 91560605

IUPAC3,4,4a,5,6,8a-hexahydrocinnoline
SMILESC1=CC2N=NCCC2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h2,4,7-8H,1,3,5-6H2
InChIKeyKNOIGHTVLHEVEH-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.18
Rot. Bonds

About 3,4,4a,5,6,8a-hexahydrocinnoline

3,4,4a,5,6,8a-hexahydrocinnoline (PubChem CID 91560605) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3,4,4a,5,6,8a-hexahydrocinnoline.

Molecular Properties

Compound Name3,4,4a,5,6,8a-hexahydrocinnoline
PubChem CID91560605
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3,4,4a,5,6,8a-hexahydrocinnoline
SMILESC1=CC2N=NCCC2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h2,4,7-8H,1,3,5-6H2
InChIKeyKNOIGHTVLHEVEH-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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

4-(Azidomethyl)cyclohex-1-ene
CID 13512614
3a,4,5,7a-tetrahydro-3H-indazole
CID 13594555
3,4,4a,5,8,8a-Hexahydrocinnoline
CID 56981779
3a,4,7,7a-tetrahydro-3H-indazole
CID 57082614
(3R,4S,5S)-3-azido-1,4-dimethyl-5-prop-2-enylcyclohexene
CID 59076472
(3R,4S,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene
CID 59076484
(3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene
CID 59076594
3,4,4a,8a-Tetrahydrocinnoline
CID 68716035
(4-Methylcyclohex-2-en-1-yl)diazene
CID 89546704
3,4,4a,7,8,8a-Hexahydrocinnoline
CID 90874658
4-Methyl-1,5,8,8a-tetrahydrophthalazine
CID 90960127
3,5,8,8a-Tetrahydrocinnoline
CID 91222273

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,8a-hexahydrocinnoline?
The IUPAC name of 3,4,4a,5,6,8a-hexahydrocinnoline (CID 91560605) is 3,4,4a,5,6,8a-hexahydrocinnoline.
What is the SMILES notation for 3,4,4a,5,6,8a-hexahydrocinnoline?
The canonical SMILES for 3,4,4a,5,6,8a-hexahydrocinnoline is C1=CC2N=NCCC2CC1.
What is the InChIKey of 3,4,4a,5,6,8a-hexahydrocinnoline?
The InChIKey is KNOIGHTVLHEVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 3,4,4a,5,6,8a-hexahydrocinnoline?
3,4,4a,5,6,8a-hexahydrocinnoline has a molecular weight of 136.20 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,8a-hexahydrocinnoline is sourced from PubChem (CID 91560605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).