1,2,3,4,6,8a-hexahydrocinnoline

C8H12N2 — CID 91056164

IUPAC1,2,3,4,6,8a-hexahydrocinnoline
SMILESC1=CC2NNCCC2=CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h2-4,8-10H,1,5-6H2
InChIKeyITPXIMQRRJDEFA-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.74
Rot. Bonds

About 1,2,3,4,6,8a-hexahydrocinnoline

1,2,3,4,6,8a-hexahydrocinnoline (PubChem CID 91056164) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 1,2,3,4,6,8a-hexahydrocinnoline.

Molecular Properties

Compound Name1,2,3,4,6,8a-hexahydrocinnoline
PubChem CID91056164
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name1,2,3,4,6,8a-hexahydrocinnoline
SMILESC1=CC2NNCCC2=CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h2-4,8-10H,1,5-6H2
InChIKeyITPXIMQRRJDEFA-UHFFFAOYSA-N
XLogP0.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
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 1,2,3,4,6,8a-hexahydrocinnoline?
The IUPAC name of 1,2,3,4,6,8a-hexahydrocinnoline (CID 91056164) is 1,2,3,4,6,8a-hexahydrocinnoline.
What is the SMILES notation for 1,2,3,4,6,8a-hexahydrocinnoline?
The canonical SMILES for 1,2,3,4,6,8a-hexahydrocinnoline is C1=CC2NNCCC2=CC1.
What is the InChIKey of 1,2,3,4,6,8a-hexahydrocinnoline?
The InChIKey is ITPXIMQRRJDEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h2-4,8-10H,1,5-6H2.
What are the key properties of 1,2,3,4,6,8a-hexahydrocinnoline?
1,2,3,4,6,8a-hexahydrocinnoline has a molecular weight of 136.20 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,8a-hexahydrocinnoline is sourced from PubChem (CID 91056164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).