2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid

C7H7Cl2N2O4+ — CID 89158089

IUPAC2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid
SMILESO=C(O)Cn1c[n+](CC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C7H6Cl2N2O4/c8-6-7(9)11(2-5(14)15)3-10(6)1-4(12)13/h3H,1-2H2,(H-,12,13,14,15)/p+1
InChIKeyFPMYQBIXKPNHRQ-UHFFFAOYSA-O
MW254.05 g/mol
LogP0.25
Rot. Bonds4

About 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid

2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid (PubChem CID 89158089) has the molecular formula C7H7Cl2N2O4+ and a molecular weight of 254.05 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid
PubChem CID89158089
Molecular FormulaC7H7Cl2N2O4+
Molecular Weight254.05 g/mol
Exact Mass252.98
IUPAC Name2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid
SMILESO=C(O)Cn1c[n+](CC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C7H6Cl2N2O4/c8-6-7(9)11(2-5(14)15)3-10(6)1-4(12)13/h3H,1-2H2,(H-,12,13,14,15)/p+1
InChIKeyFPMYQBIXKPNHRQ-UHFFFAOYSA-O
XLogP0.25
TPSA83.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 50.25
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid (CID 89158089) is 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid is O=C(O)Cn1c[n+](CC(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid?
The InChIKey is FPMYQBIXKPNHRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H6Cl2N2O4/c8-6-7(9)11(2-5(14)15)3-10(6)1-4(12)13/h3H,1-2H2,(H-,12,13,14,15)/p+1.
What are the key properties of 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid?
2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid has a molecular weight of 254.05 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-4,5-dichloroimidazol-3-ium-1-yl]acetic acid is sourced from PubChem (CID 89158089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).