4,4a,5,8-tetrahydrocinnoline

C8H10N2 — CID 90689312

IUPAC4,4a,5,8-tetrahydrocinnoline
SMILESC1=CCC2CC=NN=C2C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-2,6-7H,3-5H2
InChIKeyDSGPBGPXFABNAV-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.78
Rot. Bonds

About 4,4a,5,8-tetrahydrocinnoline

4,4a,5,8-tetrahydrocinnoline (PubChem CID 90689312) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 4,4a,5,8-tetrahydrocinnoline.

Molecular Properties

Compound Name4,4a,5,8-tetrahydrocinnoline
PubChem CID90689312
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name4,4a,5,8-tetrahydrocinnoline
SMILESC1=CCC2CC=NN=C2C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-2,6-7H,3-5H2
InChIKeyDSGPBGPXFABNAV-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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 4,4a,5,8-tetrahydrocinnoline?
The IUPAC name of 4,4a,5,8-tetrahydrocinnoline (CID 90689312) is 4,4a,5,8-tetrahydrocinnoline.
What is the SMILES notation for 4,4a,5,8-tetrahydrocinnoline?
The canonical SMILES for 4,4a,5,8-tetrahydrocinnoline is C1=CCC2CC=NN=C2C1.
What is the InChIKey of 4,4a,5,8-tetrahydrocinnoline?
The InChIKey is DSGPBGPXFABNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-2,6-7H,3-5H2.
What are the key properties of 4,4a,5,8-tetrahydrocinnoline?
4,4a,5,8-tetrahydrocinnoline has a molecular weight of 134.18 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,8-tetrahydrocinnoline is sourced from PubChem (CID 90689312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).