[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H13ClN2O5 — CID 3567960

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13ClN2O5/c17-15-11(2-1-5-18-15)16(21)24-9-14(20)19-10-3-4-12-13(8-10)23-7-6-22-12/h1-5,8H,6-7,9H2,(H,19,20)
InChIKeyPXKWKVRXWHDJGL-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.30
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 3567960) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID3567960
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13ClN2O5/c17-15-11(2-1-5-18-15)16(21)24-9-14(20)19-10-3-4-12-13(8-10)23-7-6-22-12/h1-5,8H,6-7,9H2,(H,19,20)
InChIKeyPXKWKVRXWHDJGL-UHFFFAOYSA-N
XLogP2.30
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Picafibrate
CID 68773
{[2-(Difluoromethoxy)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2395390
2-(4-chlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)nicotinamide
CID 2815400
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 3975717
2-chloro-N-(2-cyano-4,5-diethoxyphenyl)pyridine-3-carboxamide
CID 714823
Nicotinic acid (4-ethoxy-phenylcarbamoyl)-methyl ester
CID 649387
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 719330
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 728102
N-(1,3-dioxaindan-5-yl)-6-chloropyridine-3-carboxamide
CID 2081675
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2338127
{[2-(Difluoromethoxy)phenyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2389464
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428703

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 3567960) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is PXKWKVRXWHDJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-15-11(2-1-5-18-15)16(21)24-9-14(20)19-10-3-4-12-13(8-10)23-7-6-22-12/h1-5,8H,6-7,9H2,(H,19,20).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 348.74 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 3567960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).