6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid

C16H13NO5 — CID 70608438

IUPAC6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(-c2ccc3c(c2)OCO3)c(C2CC2)c1=O
InChIInChI=1S/C16H13NO5/c18-15-10(16(19)20)6-17-14(13(15)8-1-2-8)9-3-4-11-12(5-9)22-7-21-11/h3-6,8H,1-2,7H2,(H,17,18)(H,19,20)
InChIKeyNOMWCJUPFAGISV-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.35
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid

6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 70608438) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid
PubChem CID70608438
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(-c2ccc3c(c2)OCO3)c(C2CC2)c1=O
InChIInChI=1S/C16H13NO5/c18-15-10(16(19)20)6-17-14(13(15)8-1-2-8)9-3-4-11-12(5-9)22-7-21-11/h3-6,8H,1-2,7H2,(H,17,18)(H,19,20)
InChIKeyNOMWCJUPFAGISV-UHFFFAOYSA-N
XLogP2.35
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid (CID 70608438) is 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c[nH]c(-c2ccc3c(c2)OCO3)c(C2CC2)c1=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is NOMWCJUPFAGISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-15-10(16(19)20)6-17-14(13(15)8-1-2-8)9-3-4-11-12(5-9)22-7-21-11/h3-6,8H,1-2,7H2,(H,17,18)(H,19,20).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid?
6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-5-cyclopropyl-4-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70608438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).