N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide

C9H12N2O2 — CID 163461696

IUPACN-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide
SMILESCC(=O)C(=O)NCC1CC=CC=N1
InChIInChI=1S/C9H12N2O2/c1-7(12)9(13)11-6-8-4-2-3-5-10-8/h2-3,5,8H,4,6H2,1H3,(H,11,13)
InChIKeyBPCUUHQUPVHCDH-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.09
Rot. Bonds3

About N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide

N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide (PubChem CID 163461696) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide.

Molecular Properties

Compound NameN-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide
PubChem CID163461696
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC NameN-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide
SMILESCC(=O)C(=O)NCC1CC=CC=N1
InChIInChI=1S/C9H12N2O2/c1-7(12)9(13)11-6-8-4-2-3-5-10-8/h2-3,5,8H,4,6H2,1H3,(H,11,13)
InChIKeyBPCUUHQUPVHCDH-UHFFFAOYSA-N
XLogP0.09
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 ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-oxo-2H-pyridine-2-carboxamide
CID 69703229
3-methyl-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]butanamide
CID 70088026
(E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide
CID 70089370
(2S)-N-ethyl-2,3-dihydropyridine-2-carboxamide
CID 70224369
2-N,6-N-dimethyl-2,3-dihydropyridine-2,6-dicarboxamide
CID 137241059

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide?
The IUPAC name of N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide (CID 163461696) is N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide.
What is the SMILES notation for N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide?
The canonical SMILES for N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide is CC(=O)C(=O)NCC1CC=CC=N1.
What is the InChIKey of N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide?
The InChIKey is BPCUUHQUPVHCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(12)9(13)11-6-8-4-2-3-5-10-8/h2-3,5,8H,4,6H2,1H3,(H,11,13).
What are the key properties of N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide?
N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide has a molecular weight of 180.21 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydropyridin-2-ylmethyl)-2-oxopropanamide is sourced from PubChem (CID 163461696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).