2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide

C12H15N3O2 — CID 116676072

IUPAC2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide
SMILESCC(C(=O)Nc1ccc(=O)n(C)c1)=C1CNC1
InChIInChI=1S/C12H15N3O2/c1-8(9-5-13-6-9)12(17)14-10-3-4-11(16)15(2)7-10/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)
InChIKeyBDNLHZOROXKBSJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.24
Rot. Bonds2

About 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide

2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide (PubChem CID 116676072) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide
PubChem CID116676072
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide
SMILESCC(C(=O)Nc1ccc(=O)n(C)c1)=C1CNC1
InChIInChI=1S/C12H15N3O2/c1-8(9-5-13-6-9)12(17)14-10-3-4-11(16)15(2)7-10/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)
InChIKeyBDNLHZOROXKBSJ-UHFFFAOYSA-N
XLogP0.24
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide (CID 116676072) is 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide is CC(C(=O)Nc1ccc(=O)n(C)c1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide?
The InChIKey is BDNLHZOROXKBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(9-5-13-6-9)12(17)14-10-3-4-11(16)15(2)7-10/h3-4,7,13H,5-6H2,1-2H3,(H,14,17).
What are the key properties of 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide?
2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide has a molecular weight of 233.27 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide is sourced from PubChem (CID 116676072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).