methyl furan-2-carboxylate

C6H6O3 — CID 11902

IUPACmethyl furan-2-carboxylate
SMILESCOC(=O)c1ccco1
InChIInChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChIKeyHDJLSECJEQSPKW-UHFFFAOYSA-N
MW126.11 g/mol
LogP1.07
Rot. Bonds1

About methyl furan-2-carboxylate

methyl furan-2-carboxylate (PubChem CID 11902) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is methyl furan-2-carboxylate.

Molecular Properties

Compound Namemethyl furan-2-carboxylate
PubChem CID11902
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Namemethyl furan-2-carboxylate
SMILESCOC(=O)c1ccco1
InChIInChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChIKeyHDJLSECJEQSPKW-UHFFFAOYSA-N
XLogP1.07
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl furan-2-carboxylate?
The IUPAC name of methyl furan-2-carboxylate (CID 11902) is methyl furan-2-carboxylate.
What is the SMILES notation for methyl furan-2-carboxylate?
The canonical SMILES for methyl furan-2-carboxylate is COC(=O)c1ccco1.
What is the InChIKey of methyl furan-2-carboxylate?
The InChIKey is HDJLSECJEQSPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3.
What are the key properties of methyl furan-2-carboxylate?
methyl furan-2-carboxylate has a molecular weight of 126.11 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl furan-2-carboxylate is sourced from PubChem (CID 11902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).