3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate

C7H10N2O2 — CID 4739490

IUPAC3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate
SMILESCc1[nH]cc[n+]1CCC(=O)[O-]
InChIInChI=1S/C7H10N2O2/c1-6-8-3-5-9(6)4-2-7(10)11/h3,5H,2,4H2,1H3,(H,10,11)
InChIKeyUVICIJVLATWAES-UHFFFAOYSA-N
MW154.17 g/mol
LogP-1.25
Rot. Bonds3

About 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate

3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate (PubChem CID 4739490) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate.

Molecular Properties

Compound Name3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate
PubChem CID4739490
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate
SMILESCc1[nH]cc[n+]1CCC(=O)[O-]
InChIInChI=1S/C7H10N2O2/c1-6-8-3-5-9(6)4-2-7(10)11/h3,5H,2,4H2,1H3,(H,10,11)
InChIKeyUVICIJVLATWAES-UHFFFAOYSA-N
XLogP-1.25
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
3-(1H-Imidazol-2-yl)propanoic acid
CID 18320517
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
3-(1H-imidazol-2-yl)propanoic acid hydrochloride
CID 50998247
2-(1H-imidazol-2-yl)acetic acid hydrochloride
CID 53230924
2-(1H-imidazol-3-ium-3-yl)acetate
CID 71771693
Imidazole-2-acetic acid
CID 17935379
1-(1H-imidazol-2-yl)propan-1-one
CID 15210946
(1-Methyl-1H-imidazol-2-yl)acetic acid
CID 23043581
Imidazole acetate
CID 18411416
2,3-Dimethylimidazolium Ion
CID 444800
3-(1H-imidazol-3-ium-3-yl)propanoate
CID 175112624

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate?
The IUPAC name of 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate (CID 4739490) is 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate.
What is the SMILES notation for 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate?
The canonical SMILES for 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate is Cc1[nH]cc[n+]1CCC(=O)[O-].
What is the InChIKey of 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate?
The InChIKey is UVICIJVLATWAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-6-8-3-5-9(6)4-2-7(10)11/h3,5H,2,4H2,1H3,(H,10,11).
What are the key properties of 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate?
3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate has a molecular weight of 154.17 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate is sourced from PubChem (CID 4739490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).