[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C15H14Cl3N3O3 — CID 7351747

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)CCCCC1
InChIInChI=1S/C15H14Cl3N3O3/c16-9-6-20-13(12(18)11(9)17)14(23)24-7-10(22)21-15(8-19)4-2-1-3-5-15/h6H,1-5,7H2,(H,21,22)
InChIKeyMMSNHAQHYPBJIN-UHFFFAOYSA-N
MW390.65 g/mol
LogP3.54
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7351747) has the molecular formula C15H14Cl3N3O3 and a molecular weight of 390.65 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7351747
Molecular FormulaC15H14Cl3N3O3
Molecular Weight390.65 g/mol
Exact Mass389.01
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)CCCCC1
InChIInChI=1S/C15H14Cl3N3O3/c16-9-6-20-13(12(18)11(9)17)14(23)24-7-10(22)21-15(8-19)4-2-1-3-5-15/h6H,1-5,7H2,(H,21,22)
InChIKeyMMSNHAQHYPBJIN-UHFFFAOYSA-N
XLogP3.54
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.65
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 7351747) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is N#CC1(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is MMSNHAQHYPBJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3O3/c16-9-6-20-13(12(18)11(9)17)14(23)24-7-10(22)21-15(8-19)4-2-1-3-5-15/h6H,1-5,7H2,(H,21,22).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 390.65 g/mol, XLogP of 3.54, 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] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7351747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).