[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate

C15H11NO5 — CID 9413749

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11NO5/c17-12(8-19-15(18)11-2-1-5-16-7-11)10-3-4-13-14(6-10)21-9-20-13/h1-7H,8-9H2
InChIKeyZKEFAUMXVWQJEB-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.85
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 9413749) has the molecular formula C15H11NO5 and a molecular weight of 285.25 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID9413749
Molecular FormulaC15H11NO5
Molecular Weight285.25 g/mol
Exact Mass285.06
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11NO5/c17-12(8-19-15(18)11-2-1-5-16-7-11)10-3-4-13-14(6-10)21-9-20-13/h1-7H,8-9H2
InChIKeyZKEFAUMXVWQJEB-UHFFFAOYSA-N
XLogP1.85
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985579
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7625798
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23971811
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one
CID 144504054
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 9196481
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate (CID 9413749) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate is O=C(COC(=O)c1cccnc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is ZKEFAUMXVWQJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c17-12(8-19-15(18)11-2-1-5-16-7-11)10-3-4-13-14(6-10)21-9-20-13/h1-7H,8-9H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 285.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 9413749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).