3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid

C13H16N2O3 — CID 43620966

IUPAC3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cn2ccnc2C(C)C)oc1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(2)12-14-4-5-15(12)7-10-6-9(3)11(18-10)13(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyYOXIOEZKGJQICL-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.65
Rot. Bonds4

About 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid

3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 43620966) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID43620966
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cn2ccnc2C(C)C)oc1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(2)12-14-4-5-15(12)7-10-6-9(3)11(18-10)13(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyYOXIOEZKGJQICL-UHFFFAOYSA-N
XLogP2.65
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid (CID 43620966) is 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid is Cc1cc(Cn2ccnc2C(C)C)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is YOXIOEZKGJQICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)12-14-4-5-15(12)7-10-6-9(3)11(18-10)13(16)17/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43620966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).