2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate

C6H10N2O3 — CID 134482060

IUPAC2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
SMILESCC1=NCC[N+]1(O)CC(=O)[O-]
InChIInChI=1S/C6H10N2O3/c1-5-7-2-3-8(5,11)4-6(9)10/h11H,2-4H2,1H3
InChIKeyXCVYEKXZQHODCC-UHFFFAOYSA-N
MW158.16 g/mol
LogP-1.63
Rot. Bonds2

About 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate

2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate (PubChem CID 134482060) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
PubChem CID134482060
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
SMILESCC1=NCC[N+]1(O)CC(=O)[O-]
InChIInChI=1S/C6H10N2O3/c1-5-7-2-3-8(5,11)4-6(9)10/h11H,2-4H2,1H3
InChIKeyXCVYEKXZQHODCC-UHFFFAOYSA-N
XLogP-1.63
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
The IUPAC name of 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate (CID 134482060) is 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
The canonical SMILES for 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate is CC1=NCC[N+]1(O)CC(=O)[O-].
What is the InChIKey of 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
The InChIKey is XCVYEKXZQHODCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3/c1-5-7-2-3-8(5,11)4-6(9)10/h11H,2-4H2,1H3.
What are the key properties of 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate has a molecular weight of 158.16 g/mol, XLogP of -1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate is sourced from PubChem (CID 134482060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).