5-tert-butyl-1H-imidazole-4-carboxylic acid

C8H12N2O2 — CID 22055225

IUPAC5-tert-butyl-1H-imidazole-4-carboxylic acid
SMILESCC(C)(C)c1[nH]cnc1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-8(2,3)6-5(7(11)12)9-4-10-6/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyCHZBPWFTYFOPMN-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.41
Rot. Bonds1

About 5-tert-butyl-1H-imidazole-4-carboxylic acid

5-tert-butyl-1H-imidazole-4-carboxylic acid (PubChem CID 22055225) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-tert-butyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1H-imidazole-4-carboxylic acid
PubChem CID22055225
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-tert-butyl-1H-imidazole-4-carboxylic acid
SMILESCC(C)(C)c1[nH]cnc1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-8(2,3)6-5(7(11)12)9-4-10-6/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyCHZBPWFTYFOPMN-UHFFFAOYSA-N
XLogP1.41
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-1H-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

Related Compounds

5-(Carboxymethyl)-1h-imidazole-4-carboxylic acid
CID 237120
ethyl 5-tert-butyl-1H-imidazole-4-carboxylate
CID 21031490
2,5-diisopropyl-1H-imidazole-4-carboxylic acid
CID 3011558
2,5-ditert-butyl-1H-imidazole-4-carboxylic acid
CID 3011560
4-ethyl-2-(2,2,2-trifluoroacetamido)-1H-imidazole-5-carboxylic acid
CID 165917095
4-acetyl-2-propyl-1H-imidazole-5-carboxylic acid
CID 10488111
Ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate
CID 10632169
ethyl 4-ethyl-1H-imidazole-5-carboxylate
CID 12615449
ethyl 5-isopropyl-1H-imidazole-4-carboxylate
CID 12615461
4-(2-Hydroxypropan-2-yl)-2-propyl-1h-imidazole-5-carboxylic acid
CID 19036296
5-ethyl-2-propyl-1H-imidazole-4-carboxylic acid
CID 19066282
4-ethyl-1H-imidazole-5-carboxylic acid
CID 20568529

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1H-imidazole-4-carboxylic acid (CID 22055225) is 5-tert-butyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1H-imidazole-4-carboxylic acid is CC(C)(C)c1[nH]cnc1C(=O)O.
What is the InChIKey of 5-tert-butyl-1H-imidazole-4-carboxylic acid?
The InChIKey is CHZBPWFTYFOPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,3)6-5(7(11)12)9-4-10-6/h4H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 5-tert-butyl-1H-imidazole-4-carboxylic acid?
5-tert-butyl-1H-imidazole-4-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 22055225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).