2-butyl-1H-imidazole-4,5-dicarboxylic acid

C9H12N2O4 — CID 19036100

IUPAC2-butyl-1H-imidazole-4,5-dicarboxylic acid
SMILESCCCCc1nc(C(=O)O)c(C(=O)O)[nH]1
InChIInChI=1S/C9H12N2O4/c1-2-3-4-5-10-6(8(12)13)7(11-5)9(14)15/h2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyUFVLIGITZXQUON-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.15
Rot. Bonds5

About 2-butyl-1H-imidazole-4,5-dicarboxylic acid

2-butyl-1H-imidazole-4,5-dicarboxylic acid (PubChem CID 19036100) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-butyl-1H-imidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-butyl-1H-imidazole-4,5-dicarboxylic acid
PubChem CID19036100
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-butyl-1H-imidazole-4,5-dicarboxylic acid
SMILESCCCCc1nc(C(=O)O)c(C(=O)O)[nH]1
InChIInChI=1S/C9H12N2O4/c1-2-3-4-5-10-6(8(12)13)7(11-5)9(14)15/h2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyUFVLIGITZXQUON-UHFFFAOYSA-N
XLogP1.15
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1H-imidazole-4,5-dicarboxylic acid?
The IUPAC name of 2-butyl-1H-imidazole-4,5-dicarboxylic acid (CID 19036100) is 2-butyl-1H-imidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-butyl-1H-imidazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-butyl-1H-imidazole-4,5-dicarboxylic acid is CCCCc1nc(C(=O)O)c(C(=O)O)[nH]1.
What is the InChIKey of 2-butyl-1H-imidazole-4,5-dicarboxylic acid?
The InChIKey is UFVLIGITZXQUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-2-3-4-5-10-6(8(12)13)7(11-5)9(14)15/h2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-butyl-1H-imidazole-4,5-dicarboxylic acid?
2-butyl-1H-imidazole-4,5-dicarboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1H-imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 19036100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).