[1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

C15H13ClN2O3 — CID 2998662

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccncc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O3/c1-10(21-15(20)11-5-7-17-8-6-11)14(19)18-13-4-2-3-12(16)9-13/h2-10H,1H3,(H,18,19)
InChIKeyBEJZJHXYWSWAQT-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.92
Rot. Bonds4

About [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

[1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (PubChem CID 2998662) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
PubChem CID2998662
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccncc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O3/c1-10(21-15(20)11-5-7-17-8-6-11)14(19)18-13-4-2-3-12(16)9-13/h2-10H,1H3,(H,18,19)
InChIKeyBEJZJHXYWSWAQT-UHFFFAOYSA-N
XLogP2.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (CID 2998662) is [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is CC(OC(=O)c1ccncc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The InChIKey is BEJZJHXYWSWAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-10(21-15(20)11-5-7-17-8-6-11)14(19)18-13-4-2-3-12(16)9-13/h2-10H,1H3,(H,18,19).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 2998662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).