3,5,8,8a-tetrahydrocinnoline

C8H10N2 — CID 91222273

IUPAC3,5,8,8a-tetrahydrocinnoline
SMILESC1=CCC2N=NCC=C2C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-2,5,8H,3-4,6H2
InChIKeyFIAIARKCFZUSHB-UHFFFAOYSA-N
MW134.18 g/mol
LogP2.10
Rot. Bonds

About 3,5,8,8a-tetrahydrocinnoline

3,5,8,8a-tetrahydrocinnoline (PubChem CID 91222273) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 3,5,8,8a-tetrahydrocinnoline.

Molecular Properties

Compound Name3,5,8,8a-tetrahydrocinnoline
PubChem CID91222273
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name3,5,8,8a-tetrahydrocinnoline
SMILESC1=CCC2N=NCC=C2C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-2,5,8H,3-4,6H2
InChIKeyFIAIARKCFZUSHB-UHFFFAOYSA-N
XLogP2.10
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
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 3,5,8,8a-tetrahydrocinnoline?
The IUPAC name of 3,5,8,8a-tetrahydrocinnoline (CID 91222273) is 3,5,8,8a-tetrahydrocinnoline.
What is the SMILES notation for 3,5,8,8a-tetrahydrocinnoline?
The canonical SMILES for 3,5,8,8a-tetrahydrocinnoline is C1=CCC2N=NCC=C2C1.
What is the InChIKey of 3,5,8,8a-tetrahydrocinnoline?
The InChIKey is FIAIARKCFZUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-2,5,8H,3-4,6H2.
What are the key properties of 3,5,8,8a-tetrahydrocinnoline?
3,5,8,8a-tetrahydrocinnoline has a molecular weight of 134.18 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,8,8a-tetrahydrocinnoline is sourced from PubChem (CID 91222273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).