[2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate

C16H14N2O4 — CID 1088687

IUPAC[2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccccn2)c1
InChIInChI=1S/C16H14N2O4/c1-11(19)12-5-4-6-13(9-12)18-15(20)10-22-16(21)14-7-2-3-8-17-14/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYBELQQVRJWXMNH-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.08
Rot. Bonds5

About [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate

[2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 1088687) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate
PubChem CID1088687
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccccn2)c1
InChIInChI=1S/C16H14N2O4/c1-11(19)12-5-4-6-13(9-12)18-15(20)10-22-16(21)14-7-2-3-8-17-14/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYBELQQVRJWXMNH-UHFFFAOYSA-N
XLogP2.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate (CID 1088687) is [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate is CC(=O)c1cccc(NC(=O)COC(=O)c2ccccn2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is YBELQQVRJWXMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-11(19)12-5-4-6-13(9-12)18-15(20)10-22-16(21)14-7-2-3-8-17-14/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate?
[2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 1088687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).