5-formylfuran-2-carboxylate

C6H3O4- — CID 7020643

IUPAC5-formylfuran-2-carboxylate
SMILESO=Cc1ccc(C(=O)[O-])o1
InChIInChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1
InChIKeySHNRXUWGUKDPMA-UHFFFAOYSA-M
MW139.09 g/mol
LogP-0.54
Rot. Bonds2

About 5-formylfuran-2-carboxylate

5-formylfuran-2-carboxylate (PubChem CID 7020643) has the molecular formula C6H3O4- and a molecular weight of 139.09 g/mol. Its IUPAC name is 5-formylfuran-2-carboxylate.

Molecular Properties

Compound Name5-formylfuran-2-carboxylate
PubChem CID7020643
Molecular FormulaC6H3O4-
Molecular Weight139.09 g/mol
Exact Mass139.00
IUPAC Name5-formylfuran-2-carboxylate
SMILESO=Cc1ccc(C(=O)[O-])o1
InChIInChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1
InChIKeySHNRXUWGUKDPMA-UHFFFAOYSA-M
XLogP-0.54
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.09
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formylfuran-2-carboxylate?
The IUPAC name of 5-formylfuran-2-carboxylate (CID 7020643) is 5-formylfuran-2-carboxylate.
What is the SMILES notation for 5-formylfuran-2-carboxylate?
The canonical SMILES for 5-formylfuran-2-carboxylate is O=Cc1ccc(C(=O)[O-])o1.
What is the InChIKey of 5-formylfuran-2-carboxylate?
The InChIKey is SHNRXUWGUKDPMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1.
What are the key properties of 5-formylfuran-2-carboxylate?
5-formylfuran-2-carboxylate has a molecular weight of 139.09 g/mol, XLogP of -0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formylfuran-2-carboxylate is sourced from PubChem (CID 7020643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).