4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid

C12H14N2O3 — CID 62350360

IUPAC4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1ncn(Cc2cc(C(=O)O)oc2C)c1C
InChIInChI=1S/C12H14N2O3/c1-7-8(2)14(6-13-7)5-10-4-11(12(15)16)17-9(10)3/h4,6H,5H2,1-3H3,(H,15,16)
InChIKeyXUQRFEPCTMGKHK-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.15
Rot. Bonds3

About 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid

4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 62350360) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID62350360
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1ncn(Cc2cc(C(=O)O)oc2C)c1C
InChIInChI=1S/C12H14N2O3/c1-7-8(2)14(6-13-7)5-10-4-11(12(15)16)17-9(10)3/h4,6H,5H2,1-3H3,(H,15,16)
InChIKeyXUQRFEPCTMGKHK-UHFFFAOYSA-N
XLogP2.15
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid (CID 62350360) is 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid is Cc1ncn(Cc2cc(C(=O)O)oc2C)c1C.
What is the InChIKey of 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is XUQRFEPCTMGKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-8(2)14(6-13-7)5-10-4-11(12(15)16)17-9(10)3/h4,6H,5H2,1-3H3,(H,15,16).
What are the key properties of 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62350360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).