[2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C14H17ClN2O3 — CID 3257359

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cccnc1Cl
InChIInChI=1S/C14H17ClN2O3/c15-13-11(6-5-7-16-13)14(19)20-10-12(18)17-8-3-1-2-4-9-17/h5-7H,1-4,8-10H2
InChIKeyQWYLLTQDHRTKKO-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.29
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 3257359) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID3257359
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cccnc1Cl
InChIInChI=1S/C14H17ClN2O3/c15-13-11(6-5-7-16-13)14(19)20-10-12(18)17-8-3-1-2-4-9-17/h5-7H,1-4,8-10H2
InChIKeyQWYLLTQDHRTKKO-UHFFFAOYSA-N
XLogP2.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nicametate
CID 71650
Benzyl 2-chloropyridine-3-carboxylate
CID 2111911
Methyl 6-chloropyridine-3-carboxylate
CID 254249
Ethyl 6-chloronicotinate
CID 2799611
{[(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
(4-Fluorophenyl)methyl 2-chloropyridine-3-carboxylate
CID 2392805
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2419067
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

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 3257359) is [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(OCC(=O)N1CCCCCC1)c1cccnc1Cl.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is QWYLLTQDHRTKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-13-11(6-5-7-16-13)14(19)20-10-12(18)17-8-3-1-2-4-9-17/h5-7H,1-4,8-10H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 3257359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).