2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid

C9H11BrN2O3 — CID 174191351

IUPAC2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid
SMILESCc1nc(Br)n(CC2CCO2)c1C(=O)O
InChIInChI=1S/C9H11BrN2O3/c1-5-7(8(13)14)12(9(10)11-5)4-6-2-3-15-6/h6H,2-4H2,1H3,(H,13,14)
InChIKeyIXYZOARZRZLHKU-UHFFFAOYSA-N
MW275.10 g/mol
LogP1.44
Rot. Bonds3

About 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid

2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid (PubChem CID 174191351) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid
PubChem CID174191351
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid
SMILESCc1nc(Br)n(CC2CCO2)c1C(=O)O
InChIInChI=1S/C9H11BrN2O3/c1-5-7(8(13)14)12(9(10)11-5)4-6-2-3-15-6/h6H,2-4H2,1H3,(H,13,14)
InChIKeyIXYZOARZRZLHKU-UHFFFAOYSA-N
XLogP1.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate
CID 166074623
(E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 174191410
3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid
CID 174191417
2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175389185
2-[[5-methyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864501
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 175368028
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3504498
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587723
ethyl (E)-2-fluoro-3-[2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate
CID 171612387
2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile
CID 171612406

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid (CID 174191351) is 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid is Cc1nc(Br)n(CC2CCO2)c1C(=O)O.
What is the InChIKey of 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid?
The InChIKey is IXYZOARZRZLHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-5-7(8(13)14)12(9(10)11-5)4-6-2-3-15-6/h6H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid?
2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid has a molecular weight of 275.10 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 174191351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).