5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid

C11H12BrN3O2 — CID 79114994

IUPAC5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid
SMILESCc1nccn1CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-8-13-2-3-14(8)4-5-15-7-9(11(16)17)6-10(15)12/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChIKeyBCFYOAQSXFCATE-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.15
Rot. Bonds4

About 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid

5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid (PubChem CID 79114994) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid
PubChem CID79114994
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid
SMILESCc1nccn1CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-8-13-2-3-14(8)4-5-15-7-9(11(16)17)6-10(15)12/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChIKeyBCFYOAQSXFCATE-UHFFFAOYSA-N
XLogP2.15
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
CID 103003681
1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid
CID 63749665
1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid
CID 79112925
2-(2-methylimidazol-1-yl)acetic acid;zinc
CID 175370537
5-bromo-3-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]pyridin-2-one
CID 83132882
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533655
2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
CID 61493400
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
2-methyl-2-[2-(2-methylimidazol-1-yl)ethylamino]butanoic acid
CID 79789629
1-[1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662559

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid (CID 79114994) is 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid is Cc1nccn1CCn1cc(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid?
The InChIKey is BCFYOAQSXFCATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-8-13-2-3-14(8)4-5-15-7-9(11(16)17)6-10(15)12/h2-3,6-7H,4-5H2,1H3,(H,16,17).
What are the key properties of 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid?
5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79114994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).