4-oxo-N-propyl-3H-pyridine-3-carboxamide

C9H12N2O2 — CID 67941051

IUPAC4-oxo-N-propyl-3H-pyridine-3-carboxamide
SMILESCCCNC(=O)C1C=NC=CC1=O
InChIInChI=1S/C9H12N2O2/c1-2-4-11-9(13)7-6-10-5-3-8(7)12/h3,5-7H,2,4H2,1H3,(H,11,13)
InChIKeyHHIVICBLGKXWGN-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.30
Rot. Bonds3

About 4-oxo-N-propyl-3H-pyridine-3-carboxamide

4-oxo-N-propyl-3H-pyridine-3-carboxamide (PubChem CID 67941051) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-oxo-N-propyl-3H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-propyl-3H-pyridine-3-carboxamide
PubChem CID67941051
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-oxo-N-propyl-3H-pyridine-3-carboxamide
SMILESCCCNC(=O)C1C=NC=CC1=O
InChIInChI=1S/C9H12N2O2/c1-2-4-11-9(13)7-6-10-5-3-8(7)12/h3,5-7H,2,4H2,1H3,(H,11,13)
InChIKeyHHIVICBLGKXWGN-UHFFFAOYSA-N
XLogP0.30
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-propyl-3H-pyridine-3-carboxamide?
The IUPAC name of 4-oxo-N-propyl-3H-pyridine-3-carboxamide (CID 67941051) is 4-oxo-N-propyl-3H-pyridine-3-carboxamide.
What is the SMILES notation for 4-oxo-N-propyl-3H-pyridine-3-carboxamide?
The canonical SMILES for 4-oxo-N-propyl-3H-pyridine-3-carboxamide is CCCNC(=O)C1C=NC=CC1=O.
What is the InChIKey of 4-oxo-N-propyl-3H-pyridine-3-carboxamide?
The InChIKey is HHIVICBLGKXWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-4-11-9(13)7-6-10-5-3-8(7)12/h3,5-7H,2,4H2,1H3,(H,11,13).
What are the key properties of 4-oxo-N-propyl-3H-pyridine-3-carboxamide?
4-oxo-N-propyl-3H-pyridine-3-carboxamide has a molecular weight of 180.21 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-propyl-3H-pyridine-3-carboxamide is sourced from PubChem (CID 67941051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).