3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid

C9H10N4O2 — CID 130604024

IUPAC3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1ncc[nH]1
InChIInChI=1S/C9H10N4O2/c1-6-12-4-7(9(14)15)13(6)5-8-10-2-3-11-8/h2-4H,5H2,1H3,(H,10,11)(H,14,15)
InChIKeyRNNGNUBSNZRHKX-UHFFFAOYSA-N
MW206.21 g/mol
LogP0.66
Rot. Bonds3

About 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid

3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid (PubChem CID 130604024) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid
PubChem CID130604024
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1ncc[nH]1
InChIInChI=1S/C9H10N4O2/c1-6-12-4-7(9(14)15)13(6)5-8-10-2-3-11-8/h2-4H,5H2,1H3,(H,10,11)(H,14,15)
InChIKeyRNNGNUBSNZRHKX-UHFFFAOYSA-N
XLogP0.66
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid (CID 130604024) is 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid?
The InChIKey is RNNGNUBSNZRHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-6-12-4-7(9(14)15)13(6)5-8-10-2-3-11-8/h2-4H,5H2,1H3,(H,10,11)(H,14,15).
What are the key properties of 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid?
3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid has a molecular weight of 206.21 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 130604024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).