[2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C15H10ClN3O3 — CID 2428126

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C15H10ClN3O3/c16-14-12(2-1-7-18-14)15(21)22-9-13(20)19-11-5-3-10(8-17)4-6-11/h1-7H,9H2,(H,19,20)
InChIKeySBOHCYNFBFOLJW-UHFFFAOYSA-N
MW315.72 g/mol
LogP2.40
Rot. Bonds4

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

[2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2428126) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2428126
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C15H10ClN3O3/c16-14-12(2-1-7-18-14)15(21)22-9-13(20)19-11-5-3-10(8-17)4-6-11/h1-7H,9H2,(H,19,20)
InChIKeySBOHCYNFBFOLJW-UHFFFAOYSA-N
XLogP2.40
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2428126) is [2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is N#Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is SBOHCYNFBFOLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c16-14-12(2-1-7-18-14)15(21)22-9-13(20)19-11-5-3-10(8-17)4-6-11/h1-7H,9H2,(H,19,20).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 315.72 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2428126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).