5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid

C12H9NO7 — CID 3782601

IUPAC5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNC(=O)c2cocc2C(=O)O)c1
InChIInChI=1S/C12H9NO7/c14-10(8-4-19-5-9(8)12(17)18)13-2-7-1-6(3-20-7)11(15)16/h1,3-5H,2H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUNAHGERRWYPADL-UHFFFAOYSA-N
MW279.20 g/mol
LogP1.20
Rot. Bonds5

About 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid

5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 3782601) has the molecular formula C12H9NO7 and a molecular weight of 279.20 g/mol. Its IUPAC name is 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
PubChem CID3782601
Molecular FormulaC12H9NO7
Molecular Weight279.20 g/mol
Exact Mass279.04
IUPAC Name5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNC(=O)c2cocc2C(=O)O)c1
InChIInChI=1S/C12H9NO7/c14-10(8-4-19-5-9(8)12(17)18)13-2-7-1-6(3-20-7)11(15)16/h1,3-5H,2H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUNAHGERRWYPADL-UHFFFAOYSA-N
XLogP1.20
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid (CID 3782601) is 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNC(=O)c2cocc2C(=O)O)c1.
What is the InChIKey of 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is UNAHGERRWYPADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO7/c14-10(8-4-19-5-9(8)12(17)18)13-2-7-1-6(3-20-7)11(15)16/h1,3-5H,2H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 279.20 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-carboxyfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 3782601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).