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

C16H14N2O5 — CID 3901243

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate
SMILESO=C(COC(=O)c1ccccn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N2O5/c19-15(10-23-16(20)12-3-1-2-6-17-12)18-11-4-5-13-14(9-11)22-8-7-21-13/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyKNGGJBFLHNLRLX-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.65
Rot. Bonds4

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

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 3901243) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate
PubChem CID3901243
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate
SMILESO=C(COC(=O)c1ccccn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N2O5/c19-15(10-23-16(20)12-3-1-2-6-17-12)18-11-4-5-13-14(9-11)22-8-7-21-13/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyKNGGJBFLHNLRLX-UHFFFAOYSA-N
XLogP1.65
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate (CID 3901243) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate is O=C(COC(=O)c1ccccn1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is KNGGJBFLHNLRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-15(10-23-16(20)12-3-1-2-6-17-12)18-11-4-5-13-14(9-11)22-8-7-21-13/h1-6,9H,7-8,10H2,(H,18,19).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 1.65, 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] pyridine-2-carboxylate is sourced from PubChem (CID 3901243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).