3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H13NO6 — CID 2933302

IUPAC3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO6/c17-14(12-9-3-4-10(22-9)13(12)15(18)19)16-7-1-2-8-11(5-7)21-6-20-8/h1-5,9-10,12-13H,6H2,(H,16,17)(H,18,19)
InChIKeyHNTUQMMOQJZMPX-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.01
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2933302) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2933302
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO6/c17-14(12-9-3-4-10(22-9)13(12)15(18)19)16-7-1-2-8-11(5-7)21-6-20-8/h1-5,9-10,12-13H,6H2,(H,16,17)(H,18,19)
InChIKeyHNTUQMMOQJZMPX-UHFFFAOYSA-N
XLogP1.01
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2933302) is 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HNTUQMMOQJZMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c17-14(12-9-3-4-10(22-9)13(12)15(18)19)16-7-1-2-8-11(5-7)21-6-20-8/h1-5,9-10,12-13H,6H2,(H,16,17)(H,18,19).
What are the key properties of 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2933302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).