2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid

C10H12N4O2 — CID 66139740

IUPAC2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1cncn1C
InChIInChI=1S/C10H12N4O2/c1-7-12-4-9(10(15)16)14(7)5-8-3-11-6-13(8)2/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyYLFPYGDZOKCTJC-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.67
Rot. Bonds3

About 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid

2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid (PubChem CID 66139740) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid
PubChem CID66139740
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1cncn1C
InChIInChI=1S/C10H12N4O2/c1-7-12-4-9(10(15)16)14(7)5-8-3-11-6-13(8)2/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyYLFPYGDZOKCTJC-UHFFFAOYSA-N
XLogP0.67
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-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 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid (CID 66139740) is 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1cncn1C.
What is the InChIKey of 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid?
The InChIKey is YLFPYGDZOKCTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-7-12-4-9(10(15)16)14(7)5-8-3-11-6-13(8)2/h3-4,6H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid?
2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 66139740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).