2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium

C7H12N2O3 — CID 134716134

IUPAC2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium
SMILESCC(O)C(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6N2.C3H6O3/c1-6-3-2-5-4-6;1-2(4)3(5)6/h2-4H,1H3;2,4H,1H3,(H,5,6)
InChIKeyHRIHPWAGNIIASV-UHFFFAOYSA-N
MW172.18 g/mol
LogP-2.04
Rot. Bonds1

About 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium

2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium (PubChem CID 134716134) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium
PubChem CID134716134
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium
SMILESCC(O)C(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6N2.C3H6O3/c1-6-3-2-5-4-6;1-2(4)3(5)6/h2-4H,1H3;2,4H,1H3,(H,5,6)
InChIKeyHRIHPWAGNIIASV-UHFFFAOYSA-N
XLogP-2.04
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-2.04
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-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate
CID 175118032
1-Ethyl-3-methylimidazolium L-(+)-lactate
CID 2734252
Imidazole acetate
CID 18411416
2-hydroxy-3-(1H-imidazol-2-yl)propanoic acid
CID 147358
1H-Imidazolium, 3-butyl-1-methyl-, (2S)-2-hydroxypropanoate (1:1)
CID 2734253
Imidazole malate
CID 18448817
Imidazole oxalate
CID 19829572
1H-imidazole;propanoic acid
CID 21250915
Imidazole tartrate
CID 21715458
Imidazole glycerol
CID 22057590
2-hydroxypropanoic acid;1H-imidazole
CID 23496819
Imidazolyl lactate
CID 53907270

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium?
The IUPAC name of 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium (CID 134716134) is 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium?
The canonical SMILES for 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium is CC(O)C(=O)[O-].C[n+]1cc[nH]c1.
What is the InChIKey of 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium?
The InChIKey is HRIHPWAGNIIASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H6O3/c1-6-3-2-5-4-6;1-2(4)3(5)6/h2-4H,1H3;2,4H,1H3,(H,5,6).
What are the key properties of 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium?
2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium has a molecular weight of 172.18 g/mol, XLogP of -2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoate;3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 134716134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).