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

C6H10N3O2+ — CID 123923396

IUPAC2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid
SMILESCNn1cc[n+](CC(=O)O)c1
InChIInChI=1S/C6H9N3O2/c1-7-9-3-2-8(5-9)4-6(10)11/h2-3,5,7H,4H2,1H3/p+1
InChIKeyMCCUSDICPYUCDT-UHFFFAOYSA-O
MW156.16 g/mol
LogP-0.97
Rot. Bonds3

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

2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid (PubChem CID 123923396) has the molecular formula C6H10N3O2+ and a molecular weight of 156.16 g/mol. Its IUPAC name is 2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid
PubChem CID123923396
Molecular FormulaC6H10N3O2+
Molecular Weight156.16 g/mol
Exact Mass156.08
IUPAC Name2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid
SMILESCNn1cc[n+](CC(=O)O)c1
InChIInChI=1S/C6H9N3O2/c1-7-9-3-2-8(5-9)4-6(10)11/h2-3,5,7H,4H2,1H3/p+1
InChIKeyMCCUSDICPYUCDT-UHFFFAOYSA-O
XLogP-0.97
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 5-0.97
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-(methylamino)imidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid (CID 123923396) is 2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid is CNn1cc[n+](CC(=O)O)c1.
What is the InChIKey of 2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid?
The InChIKey is MCCUSDICPYUCDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9N3O2/c1-7-9-3-2-8(5-9)4-6(10)11/h2-3,5,7H,4H2,1H3/p+1.
What are the key properties of 2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid?
2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid has a molecular weight of 156.16 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 123923396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).