3-(3-methylimidazol-3-ium-1-yl)propanoic acid

C7H11N2O2+ — CID 11700941

IUPAC3-(3-methylimidazol-3-ium-1-yl)propanoic acid
SMILESC[n+]1ccn(CCC(=O)O)c1
InChIInChI=1S/C7H10N2O2/c1-8-4-5-9(6-8)3-2-7(10)11/h4-6H,2-3H2,1H3/p+1
InChIKeyWVEKBOAVSVACQY-UHFFFAOYSA-O
MW155.18 g/mol
LogP-0.21
Rot. Bonds3

About 3-(3-methylimidazol-3-ium-1-yl)propanoic acid

3-(3-methylimidazol-3-ium-1-yl)propanoic acid (PubChem CID 11700941) has the molecular formula C7H11N2O2+ and a molecular weight of 155.18 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propanoic acid
PubChem CID11700941
Molecular FormulaC7H11N2O2+
Molecular Weight155.18 g/mol
Exact Mass155.08
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propanoic acid
SMILESC[n+]1ccn(CCC(=O)O)c1
InChIInChI=1S/C7H10N2O2/c1-8-4-5-9(6-8)3-2-7(10)11/h4-6H,2-3H2,1H3/p+1
InChIKeyWVEKBOAVSVACQY-UHFFFAOYSA-O
XLogP-0.21
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 5-0.21
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid (CID 11700941) is 3-(3-methylimidazol-3-ium-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid is C[n+]1ccn(CCC(=O)O)c1.
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid?
The InChIKey is WVEKBOAVSVACQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O2/c1-8-4-5-9(6-8)3-2-7(10)11/h4-6H,2-3H2,1H3/p+1.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid?
3-(3-methylimidazol-3-ium-1-yl)propanoic acid has a molecular weight of 155.18 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid is sourced from PubChem (CID 11700941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).