2-methoxycarbonyl-3H-furan-2-carboxylic acid

C7H8O5 — CID 141135172

IUPAC2-methoxycarbonyl-3H-furan-2-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC=CO1
InChIInChI=1S/C7H8O5/c1-11-6(10)7(5(8)9)3-2-4-12-7/h2,4H,3H2,1H3,(H,8,9)
InChIKeyMZSJZNJJXPRJLK-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.08
Rot. Bonds2

About 2-methoxycarbonyl-3H-furan-2-carboxylic acid

2-methoxycarbonyl-3H-furan-2-carboxylic acid (PubChem CID 141135172) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 2-methoxycarbonyl-3H-furan-2-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3H-furan-2-carboxylic acid
PubChem CID141135172
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name2-methoxycarbonyl-3H-furan-2-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC=CO1
InChIInChI=1S/C7H8O5/c1-11-6(10)7(5(8)9)3-2-4-12-7/h2,4H,3H2,1H3,(H,8,9)
InChIKeyMZSJZNJJXPRJLK-UHFFFAOYSA-N
XLogP-0.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-3H-furan-2-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-3H-furan-2-carboxylic acid (CID 141135172) is 2-methoxycarbonyl-3H-furan-2-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-3H-furan-2-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-3H-furan-2-carboxylic acid is COC(=O)C1(C(=O)O)CC=CO1.
What is the InChIKey of 2-methoxycarbonyl-3H-furan-2-carboxylic acid?
The InChIKey is MZSJZNJJXPRJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-11-6(10)7(5(8)9)3-2-4-12-7/h2,4H,3H2,1H3,(H,8,9).
What are the key properties of 2-methoxycarbonyl-3H-furan-2-carboxylic acid?
2-methoxycarbonyl-3H-furan-2-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3H-furan-2-carboxylic acid is sourced from PubChem (CID 141135172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).