2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid

C11H14N4O2 — CID 118000616

IUPAC2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid
SMILESCCCCn1ccnc1-c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C11H14N4O2/c1-2-3-5-15-6-4-12-10(15)9-13-7-8(14-9)11(16)17/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyKAXJRBUNDMGBEI-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.77
Rot. Bonds5

About 2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid

2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 118000616) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid
PubChem CID118000616
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid
SMILESCCCCn1ccnc1-c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C11H14N4O2/c1-2-3-5-15-6-4-12-10(15)9-13-7-8(14-9)11(16)17/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyKAXJRBUNDMGBEI-UHFFFAOYSA-N
XLogP1.77
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-butylimidazol-2-yl)-1H-imidazole-5-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-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid (CID 118000616) is 2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid is CCCCn1ccnc1-c1ncc(C(=O)O)[nH]1.
What is the InChIKey of 2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is KAXJRBUNDMGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-2-3-5-15-6-4-12-10(15)9-13-7-8(14-9)11(16)17/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid?
2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 234.26 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylimidazol-2-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 118000616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).