2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide

C7H9BrN2O4 — CID 162515239

IUPAC2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide
SMILESO=C(O)Cn1cc[n+](CC(=O)O)c1.[Br-]
InChIInChI=1S/C7H8N2O4.BrH/c10-6(11)3-8-1-2-9(5-8)4-7(12)13;/h1-2,5H,3-4H2,(H-,10,11,12,13);1H
InChIKeyHWSLHVOBJMARBN-UHFFFAOYSA-N
MW265.06 g/mol
LogP-4.05
Rot. Bonds4

About 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide

2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide (PubChem CID 162515239) has the molecular formula C7H9BrN2O4 and a molecular weight of 265.06 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide.

Molecular Properties

Compound Name2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide
PubChem CID162515239
Molecular FormulaC7H9BrN2O4
Molecular Weight265.06 g/mol
Exact Mass263.97
IUPAC Name2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide
SMILESO=C(O)Cn1cc[n+](CC(=O)O)c1.[Br-]
InChIInChI=1S/C7H8N2O4.BrH/c10-6(11)3-8-1-2-9(5-8)4-7(12)13;/h1-2,5H,3-4H2,(H-,10,11,12,13);1H
InChIKeyHWSLHVOBJMARBN-UHFFFAOYSA-N
XLogP-4.05
TPSA83.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.06
LogP ≤ 5-4.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid
CID 134387922
2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid
CID 132547918
2-(3-undecylimidazol-1-ium-1-yl)acetic acid
CID 132547916
tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
CID 160699862
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid
CID 123923396
2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid
CID 175212785
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
2-[3-[[6-[[3-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)
CID 25146630
carbanide;carbanylium;bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane
CID 162272402

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide?
The IUPAC name of 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide (CID 162515239) is 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide.
What is the SMILES notation for 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide?
The canonical SMILES for 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide is O=C(O)Cn1cc[n+](CC(=O)O)c1.[Br-].
What is the InChIKey of 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide?
The InChIKey is HWSLHVOBJMARBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4.BrH/c10-6(11)3-8-1-2-9(5-8)4-7(12)13;/h1-2,5H,3-4H2,(H-,10,11,12,13);1H.
What are the key properties of 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide?
2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide has a molecular weight of 265.06 g/mol, XLogP of -4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide is sourced from PubChem (CID 162515239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).