4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid

C13H9NO4 — CID 53223206

IUPAC4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C13H9NO4/c15-13(16)10-5-9(3-4-14-10)8-1-2-11-12(6-8)18-7-17-11/h1-6H,7H2,(H,15,16)
InChIKeyOZJDIHLFJJVXJA-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.18
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid

4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid (PubChem CID 53223206) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
PubChem CID53223206
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C13H9NO4/c15-13(16)10-5-9(3-4-14-10)8-1-2-11-12(6-8)18-7-17-11/h1-6H,7H2,(H,15,16)
InChIKeyOZJDIHLFJJVXJA-UHFFFAOYSA-N
XLogP2.18
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yl)pyridin-2-amine
CID 50951571
4-(1,3-benzodioxol-5-yl)-2-phenylpyridine
CID 11623230
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 11501161
4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119179810
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
CID 43143014
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
4-pyrimidin-5-ylpyridine-2-carboxylic acid
CID 130927347
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
7-(1,3-benzodioxol-5-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 59122812
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid (CID 53223206) is 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid?
The InChIKey is OZJDIHLFJJVXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-13(16)10-5-9(3-4-14-10)8-1-2-11-12(6-8)18-7-17-11/h1-6H,7H2,(H,15,16).
What are the key properties of 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid?
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 53223206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).