pyridin-2-yl 1,3-benzodioxole-5-carboxylate

C13H9NO4 — CID 35207859

IUPACpyridin-2-yl 1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1ccccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H9NO4/c15-13(18-12-3-1-2-6-14-12)9-4-5-10-11(7-9)17-8-16-10/h1-7H,8H2
InChIKeyAIDVOAWZBBAEHR-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.03
Rot. Bonds2

About pyridin-2-yl 1,3-benzodioxole-5-carboxylate

pyridin-2-yl 1,3-benzodioxole-5-carboxylate (PubChem CID 35207859) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is pyridin-2-yl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namepyridin-2-yl 1,3-benzodioxole-5-carboxylate
PubChem CID35207859
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Namepyridin-2-yl 1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1ccccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H9NO4/c15-13(18-12-3-1-2-6-14-12)9-4-5-10-11(7-9)17-8-16-10/h1-7H,8H2
InChIKeyAIDVOAWZBBAEHR-UHFFFAOYSA-N
XLogP2.03
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate
CID 18695258
1,3-benzodioxol-5-yl-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195310
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 1,3-benzodioxole-5-carboxylate
CID 110492710
(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate
CID 123192443
N-(3-pyridin-2-yl-1,2-oxazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 53143107
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108196
(5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate
CID 70613363
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
N-(1,3-benzodioxol-5-yl)-6-pyridin-2-ylpyridine-3-carboxamide
CID 110681883
[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4254308
dipyridin-2-yl carbonate
CID 2757370
N-[(2-ethoxy-3-pyridinyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 53184935

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of pyridin-2-yl 1,3-benzodioxole-5-carboxylate (CID 35207859) is pyridin-2-yl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for pyridin-2-yl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for pyridin-2-yl 1,3-benzodioxole-5-carboxylate is O=C(Oc1ccccn1)c1ccc2c(c1)OCO2.
What is the InChIKey of pyridin-2-yl 1,3-benzodioxole-5-carboxylate?
The InChIKey is AIDVOAWZBBAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-13(18-12-3-1-2-6-14-12)9-4-5-10-11(7-9)17-8-16-10/h1-7H,8H2.
What are the key properties of pyridin-2-yl 1,3-benzodioxole-5-carboxylate?
pyridin-2-yl 1,3-benzodioxole-5-carboxylate has a molecular weight of 243.22 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 35207859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).