6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid

C16H13NO5 — CID 13209210

IUPAC6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c(-c2ccc3c(c2)OCO3)cc1=O
InChIInChI=1S/C16H13NO5/c18-13-6-12(9-1-4-14-15(5-9)22-8-21-14)17(10-2-3-10)7-11(13)16(19)20/h1,4-7,10H,2-3,8H2,(H,19,20)
InChIKeyYDUFUKMTWRFNFC-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.28
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid

6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid (PubChem CID 13209210) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid
PubChem CID13209210
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c(-c2ccc3c(c2)OCO3)cc1=O
InChIInChI=1S/C16H13NO5/c18-13-6-12(9-1-4-14-15(5-9)22-8-21-14)17(10-2-3-10)7-11(13)16(19)20/h1,4-7,10H,2-3,8H2,(H,19,20)
InChIKeyYDUFUKMTWRFNFC-UHFFFAOYSA-N
XLogP2.28
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentanamine;1-cyclopentyl-4-oxo-6-phenylpyridine-3-carboxylic acid
CID 70566061
6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 70608438
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 82099838
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
7-(1,3-benzodioxol-5-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 59122812
(6S)-6-tert-butyl-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328683
1-[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907748
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 82369332
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 118760201

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid (CID 13209210) is 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid is O=C(O)c1cn(C2CC2)c(-c2ccc3c(c2)OCO3)cc1=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is YDUFUKMTWRFNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-13-6-12(9-1-4-14-15(5-9)22-8-21-14)17(10-2-3-10)7-11(13)16(19)20/h1,4-7,10H,2-3,8H2,(H,19,20).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid?
6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 13209210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).