4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid

C7H9BrN2O2 — CID 82378027

IUPAC4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid
SMILESCC(C)c1[nH]c(C(=O)O)nc1Br
InChIInChI=1S/C7H9BrN2O2/c1-3(2)4-5(8)10-6(9-4)7(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKeyFDWGPVVXXOTSHD-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.99
Rot. Bonds2

About 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid

4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid (PubChem CID 82378027) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid
PubChem CID82378027
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid
SMILESCC(C)c1[nH]c(C(=O)O)nc1Br
InChIInChI=1S/C7H9BrN2O2/c1-3(2)4-5(8)10-6(9-4)7(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKeyFDWGPVVXXOTSHD-UHFFFAOYSA-N
XLogP1.99
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-methylpropyl)-4-propan-2-yl-1H-imidazole-2-carboxylic acid
CID 105464153
4,5-dimethyl-1H-imidazole-2-carboxylic acid
CID 14474276
4-bromo-6-methyl-1H-benzimidazole-2-carboxylic acid
CID 84635509
4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 82413397
2-bromo-6-propan-2-ylpyridine-3-carboxylic acid
CID 84704265
5-bromo-4-fluoro-1H-benzimidazole-2-carboxylic acid
CID 118391328
4,6-dioxo-(4,6-13C2,1,3,5-15N3)1H-1,3,5-triazine-2-carboxylic acid
CID 46782654
5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 165441475
5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one
CID 117260476
6-methyl-1H-imidazo[4,5-b]pyridine-2-carboxylic acid
CID 130958723
sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
CID 54598356
4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 91672513

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid?
The IUPAC name of 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid (CID 82378027) is 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid is CC(C)c1[nH]c(C(=O)O)nc1Br.
What is the InChIKey of 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid?
The InChIKey is FDWGPVVXXOTSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-3(2)4-5(8)10-6(9-4)7(11)12/h3H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid?
4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid has a molecular weight of 233.06 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 82378027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).