6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one

C₁₂H₁₅N₃O — CID 117040514

About 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one

6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one (PubChem CID 117040514) has the molecular formula C₁₂H₁₅N₃O and a molecular weight of 217.27 g/mol. Its IUPAC name is 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one
• PubChem CID: 117040514
• Molecular Formula: C₁₂H₁₅N₃O
• Molecular Weight: 217.27 g/mol
• Exact Mass: 217.12
• IUPAC Name: 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one
• SMILES: Nc1ccc2c(c1)CCC(=O)N2C1CNC1
• InChI: InChI=1S/C12H15N3O/c13-9-2-3-11-8(5-9)1-4-12(16)15(11)10-6-14-7-10/h2-3,5,10,14H,1,4,6-7,13H2
• InChIKey: JNIPJJVASKFUOK-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	217.27
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one?

The IUPAC name of 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one (CID 117040514) is 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one?

The canonical SMILES for 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one is Nc1ccc2c(c1)CCC(=O)N2C1CNC1.

What is the InChIKey of 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one?

The InChIKey is JNIPJJVASKFUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-9-2-3-11-8(5-9)1-4-12(16)15(11)10-6-14-7-10/h2-3,5,10,14H,1,4,6-7,13H2.

What are the key properties of 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one?

6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one has a molecular weight of 217.27 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-(azetidin-3-yl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 117040514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117040514 — identifiers, structure, computed properties (public domain)

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