5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid

C13H9NO6 — CID 104606905

IUPAC5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H9NO6/c15-12(11-3-7(5-18-11)13(16)17)14-8-1-2-9-10(4-8)20-6-19-9/h1-5H,6H2,(H,14,15)(H,16,17)
InChIKeySRRXRMLEMDYQOC-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.96
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid

5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid (PubChem CID 104606905) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid
PubChem CID104606905
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H9NO6/c15-12(11-3-7(5-18-11)13(16)17)14-8-1-2-9-10(4-8)20-6-19-9/h1-5H,6H2,(H,14,15)(H,16,17)
InChIKeySRRXRMLEMDYQOC-UHFFFAOYSA-N
XLogP1.96
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1,3-oxazole-5-carboxamide
CID 96596349
5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
CID 43414348
5-[(4-carbamoylphenyl)carbamoyl]furan-3-carboxylic acid
CID 104607017
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
5-[(3-chlorophenyl)carbamoyl]furan-3-carboxylic acid
CID 113432211
N-(1,3-benzodioxol-5-yl)-2-methylpyrazole-3-carboxamide
CID 6470985
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxybenzoic acid
CID 16776296
3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
CID 4155928
N-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 27648507
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid (CID 104606905) is 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid is O=C(O)c1coc(C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid?
The InChIKey is SRRXRMLEMDYQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6/c15-12(11-3-7(5-18-11)13(16)17)14-8-1-2-9-10(4-8)20-6-19-9/h1-5H,6H2,(H,14,15)(H,16,17).
What are the key properties of 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid?
5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid has a molecular weight of 275.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 104606905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).