[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C16H18Cl2N2O3 — CID 2395259

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCCC1=CCCCC1
InChIInChI=1S/C16H18Cl2N2O3/c17-13-8-12(9-20-15(13)18)16(22)23-10-14(21)19-7-6-11-4-2-1-3-5-11/h4,8-9H,1-3,5-7,10H2,(H,19,21)
InChIKeyFVGHFOZOEYGQIC-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.55
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2395259) has the molecular formula C16H18Cl2N2O3 and a molecular weight of 357.24 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2395259
Molecular FormulaC16H18Cl2N2O3
Molecular Weight357.24 g/mol
Exact Mass356.07
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCCC1=CCCCC1
InChIInChI=1S/C16H18Cl2N2O3/c17-13-8-12(9-20-15(13)18)16(22)23-10-14(21)19-7-6-11-4-2-1-3-5-11/h4,8-9H,1-3,5-7,10H2,(H,19,21)
InChIKeyFVGHFOZOEYGQIC-UHFFFAOYSA-N
XLogP3.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2355374
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
[(4-Cyanophenyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2428126
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2436130
2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2634355
[1-(Tert-butylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 3227640
2-(Azepan-1-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 3257359
[Cyclohexyl(methyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 3693761
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2395259) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is FVGHFOZOEYGQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O3/c17-13-8-12(9-20-15(13)18)16(22)23-10-14(21)19-7-6-11-4-2-1-3-5-11/h4,8-9H,1-3,5-7,10H2,(H,19,21).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 357.24 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2395259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).