1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate

C7H11N2O3+ — CID 154234739

IUPAC1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate
SMILESCC(O)OC(=O)C[NH+]1C=CN=C1
InChIInChI=1S/C7H10N2O3/c1-6(10)12-7(11)4-9-3-2-8-5-9/h2-3,5-6,10H,4H2,1H3/p+1
InChIKeyYDSJQFSCJUSFNP-UHFFFAOYSA-O
MW171.18 g/mol
LogP-1.73
Rot. Bonds3

About 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate

1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate (PubChem CID 154234739) has the molecular formula C7H11N2O3+ and a molecular weight of 171.18 g/mol. Its IUPAC name is 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate.

Molecular Properties

Compound Name1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate
PubChem CID154234739
Molecular FormulaC7H11N2O3+
Molecular Weight171.18 g/mol
Exact Mass171.08
IUPAC Name1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate
SMILESCC(O)OC(=O)C[NH+]1C=CN=C1
InChIInChI=1S/C7H10N2O3/c1-6(10)12-7(11)4-9-3-2-8-5-9/h2-3,5-6,10H,4H2,1H3/p+1
InChIKeyYDSJQFSCJUSFNP-UHFFFAOYSA-O
XLogP-1.73
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate?
The IUPAC name of 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate (CID 154234739) is 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate.
What is the SMILES notation for 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate?
The canonical SMILES for 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate is CC(O)OC(=O)C[NH+]1C=CN=C1.
What is the InChIKey of 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate?
The InChIKey is YDSJQFSCJUSFNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O3/c1-6(10)12-7(11)4-9-3-2-8-5-9/h2-3,5-6,10H,4H2,1H3/p+1.
What are the key properties of 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate?
1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate has a molecular weight of 171.18 g/mol, XLogP of -1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate is sourced from PubChem (CID 154234739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).