[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C15H15Cl2N3O3 — CID 24982450

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)CCCCC1
InChIInChI=1S/C15H15Cl2N3O3/c16-10-4-5-11(17)19-13(10)14(22)23-8-12(21)20-15(9-18)6-2-1-3-7-15/h4-5H,1-3,6-8H2,(H,20,21)
InChIKeyMLBCGCAPYYPYHF-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.89
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 24982450) has the molecular formula C15H15Cl2N3O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID24982450
Molecular FormulaC15H15Cl2N3O3
Molecular Weight356.21 g/mol
Exact Mass355.05
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)CCCCC1
InChIInChI=1S/C15H15Cl2N3O3/c16-10-4-5-11(17)19-13(10)14(22)23-8-12(21)20-15(9-18)6-2-1-3-7-15/h4-5H,1-3,6-8H2,(H,20,21)
InChIKeyMLBCGCAPYYPYHF-UHFFFAOYSA-N
XLogP2.89
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.89
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-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 24982450) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is N#CC1(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is MLBCGCAPYYPYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3/c16-10-4-5-11(17)19-13(10)14(22)23-8-12(21)20-15(9-18)6-2-1-3-7-15/h4-5H,1-3,6-8H2,(H,20,21).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 356.21 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 24982450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).