5-bromo-1-propan-2-ylimidazole-4-carboxylic acid

C7H9BrN2O2 — CID 84696309

IUPAC5-bromo-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCC(C)n1cnc(C(=O)O)c1Br
InChIInChI=1S/C7H9BrN2O2/c1-4(2)10-3-9-5(6(10)8)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyGZAQRFQXNMCKPQ-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.92
Rot. Bonds2

About 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid

5-bromo-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 84696309) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID84696309
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name5-bromo-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCC(C)n1cnc(C(=O)O)c1Br
InChIInChI=1S/C7H9BrN2O2/c1-4(2)10-3-9-5(6(10)8)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyGZAQRFQXNMCKPQ-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117246764
3-propan-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid
CID 115023919
6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid
CID 84724481
4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
CID 62269242
3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
CID 131449574
4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 19619889
5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one
CID 114583536
2-bromo-5-methylpyrimidine-4-carboxylic acid
CID 151168996
6-bromoimidazo[1,5-a]pyridine-1-carboxylic acid
CID 83843239
1-propan-2-ylpyrazole-3,5-dicarboxylic acid
CID 117215590
2-methyl-1-(1-propan-2-ylimidazol-2-yl)propan-1-one
CID 83388605
2-oxo-3-propan-2-yl-1H-imidazole-5-carboxylic acid
CID 117190011

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid (CID 84696309) is 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid is CC(C)n1cnc(C(=O)O)c1Br.
What is the InChIKey of 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is GZAQRFQXNMCKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-4(2)10-3-9-5(6(10)8)7(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid?
5-bromo-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 233.06 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 84696309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).