[2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C15H12ClN3O4 — CID 2427882

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C15H12ClN3O4/c16-12-6-3-10(7-18-12)15(22)23-8-13(20)19-11-4-1-9(2-5-11)14(17)21/h1-7H,8H2,(H2,17,21)(H,19,20)
InChIKeyVVMQLIHDLRWTOA-UHFFFAOYSA-N
MW333.73 g/mol
LogP1.63
Rot. Bonds5

About [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2427882) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2427882
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C15H12ClN3O4/c16-12-6-3-10(7-18-12)15(22)23-8-13(20)19-11-4-1-9(2-5-11)14(17)21/h1-7H,8H2,(H2,17,21)(H,19,20)
InChIKeyVVMQLIHDLRWTOA-UHFFFAOYSA-N
XLogP1.63
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2427882) is [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is VVMQLIHDLRWTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c16-12-6-3-10(7-18-12)15(22)23-8-13(20)19-11-4-1-9(2-5-11)14(17)21/h1-7H,8H2,(H2,17,21)(H,19,20).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 333.73 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2427882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).