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

C16H13ClN2O5 — CID 8017368

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13ClN2O5/c17-14-4-1-10(8-18-14)16(21)24-9-15(20)19-11-2-3-12-13(7-11)23-6-5-22-12/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeySJOYCOIUJIRWMG-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.30
Rot. Bonds4

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

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 8017368) 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] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID8017368
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13ClN2O5/c17-14-4-1-10(8-18-14)16(21)24-9-15(20)19-11-2-3-12-13(7-11)23-6-5-22-12/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeySJOYCOIUJIRWMG-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 8017368) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is SJOYCOIUJIRWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-14-4-1-10(8-18-14)16(21)24-9-15(20)19-11-2-3-12-13(7-11)23-6-5-22-12/h1-4,7-8H,5-6,9H2,(H,19,20).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 6-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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).