3,4,7,8-tetrahydroazonin-2-one

C8H11NO — CID 91392549

IUPAC3,4,7,8-tetrahydroazonin-2-one
SMILESO=C1CCC=CCC/C=N\1
InChIInChI=1S/C8H11NO/c10-8-6-4-2-1-3-5-7-9-8/h1-2,7H,3-6H2/b2-1?,9-7-
InChIKeyPVPUFECXBBQMJW-ZXFOTFEESA-N
MW137.18 g/mol
LogP1.71
Rot. Bonds

About 3,4,7,8-tetrahydroazonin-2-one

3,4,7,8-tetrahydroazonin-2-one (PubChem CID 91392549) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3,4,7,8-tetrahydroazonin-2-one.

Molecular Properties

Compound Name3,4,7,8-tetrahydroazonin-2-one
PubChem CID91392549
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3,4,7,8-tetrahydroazonin-2-one
SMILESO=C1CCC=CCC/C=N\1
InChIInChI=1S/C8H11NO/c10-8-6-4-2-1-3-5-7-9-8/h1-2,7H,3-6H2/b2-1?,9-7-
InChIKeyPVPUFECXBBQMJW-ZXFOTFEESA-N
XLogP1.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,4,7,8-tetrahydroazonin-2-one?
The IUPAC name of 3,4,7,8-tetrahydroazonin-2-one (CID 91392549) is 3,4,7,8-tetrahydroazonin-2-one.
What is the SMILES notation for 3,4,7,8-tetrahydroazonin-2-one?
The canonical SMILES for 3,4,7,8-tetrahydroazonin-2-one is O=C1CCC=CCC/C=N\1.
What is the InChIKey of 3,4,7,8-tetrahydroazonin-2-one?
The InChIKey is PVPUFECXBBQMJW-ZXFOTFEESA-N. The full InChI is InChI=1S/C8H11NO/c10-8-6-4-2-1-3-5-7-9-8/h1-2,7H,3-6H2/b2-1?,9-7-.
What are the key properties of 3,4,7,8-tetrahydroazonin-2-one?
3,4,7,8-tetrahydroazonin-2-one has a molecular weight of 137.18 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,8-tetrahydroazonin-2-one is sourced from PubChem (CID 91392549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).