5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid

C11H12N2O3 — CID 62350361

IUPAC5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1ncn(Cc2cc(C(=O)O)co2)c1C
InChIInChI=1S/C11H12N2O3/c1-7-8(2)13(6-12-7)4-10-3-9(5-16-10)11(14)15/h3,5-6H,4H2,1-2H3,(H,14,15)
InChIKeyXPYMPUQARFSRNJ-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.84
Rot. Bonds3

About 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid

5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 62350361) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid
PubChem CID62350361
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1ncn(Cc2cc(C(=O)O)co2)c1C
InChIInChI=1S/C11H12N2O3/c1-7-8(2)13(6-12-7)4-10-3-9(5-16-10)11(14)15/h3,5-6H,4H2,1-2H3,(H,14,15)
InChIKeyXPYMPUQARFSRNJ-UHFFFAOYSA-N
XLogP1.84
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid (CID 62350361) is 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid is Cc1ncn(Cc2cc(C(=O)O)co2)c1C.
What is the InChIKey of 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is XPYMPUQARFSRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-7-8(2)13(6-12-7)4-10-3-9(5-16-10)11(14)15/h3,5-6H,4H2,1-2H3,(H,14,15).
What are the key properties of 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid?
5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 62350361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).