2,3,4,4a,7,8-hexahydrocinnoline

C8H12N2 — CID 91557336

IUPAC2,3,4,4a,7,8-hexahydrocinnoline
SMILESC1=CC2CCNN=C2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1,3,7,9H,2,4-6H2
InChIKeySUBXBNQQZWGKKI-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.30
Rot. Bonds

About 2,3,4,4a,7,8-hexahydrocinnoline

2,3,4,4a,7,8-hexahydrocinnoline (PubChem CID 91557336) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2,3,4,4a,7,8-hexahydrocinnoline.

Molecular Properties

Compound Name2,3,4,4a,7,8-hexahydrocinnoline
PubChem CID91557336
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2,3,4,4a,7,8-hexahydrocinnoline
SMILESC1=CC2CCNN=C2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1,3,7,9H,2,4-6H2
InChIKeySUBXBNQQZWGKKI-UHFFFAOYSA-N
XLogP1.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 2,3,4,4a,7,8-hexahydrocinnoline?
The IUPAC name of 2,3,4,4a,7,8-hexahydrocinnoline (CID 91557336) is 2,3,4,4a,7,8-hexahydrocinnoline.
What is the SMILES notation for 2,3,4,4a,7,8-hexahydrocinnoline?
The canonical SMILES for 2,3,4,4a,7,8-hexahydrocinnoline is C1=CC2CCNN=C2CC1.
What is the InChIKey of 2,3,4,4a,7,8-hexahydrocinnoline?
The InChIKey is SUBXBNQQZWGKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1,3,7,9H,2,4-6H2.
What are the key properties of 2,3,4,4a,7,8-hexahydrocinnoline?
2,3,4,4a,7,8-hexahydrocinnoline has a molecular weight of 136.20 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,7,8-hexahydrocinnoline is sourced from PubChem (CID 91557336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).