3-(1H-imidazol-3-ium-3-yl)propanoic acid

C6H9N2O2+ — CID 1396187

IUPAC3-(1H-imidazol-3-ium-3-yl)propanoic acid
SMILESO=C(O)CC[n+]1cc[nH]c1
InChIInChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)/p+1
InChIKeyVSFNAZLYGOOSEY-UHFFFAOYSA-O
MW141.15 g/mol
LogP-0.22
Rot. Bonds3

About 3-(1H-imidazol-3-ium-3-yl)propanoic acid

3-(1H-imidazol-3-ium-3-yl)propanoic acid (PubChem CID 1396187) has the molecular formula C6H9N2O2+ and a molecular weight of 141.15 g/mol. Its IUPAC name is 3-(1H-imidazol-3-ium-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-3-ium-3-yl)propanoic acid
PubChem CID1396187
Molecular FormulaC6H9N2O2+
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name3-(1H-imidazol-3-ium-3-yl)propanoic acid
SMILESO=C(O)CC[n+]1cc[nH]c1
InChIInChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)/p+1
InChIKeyVSFNAZLYGOOSEY-UHFFFAOYSA-O
XLogP-0.22
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(1H-imidazol-3-ium-3-yl)propanoic acid?
The IUPAC name of 3-(1H-imidazol-3-ium-3-yl)propanoic acid (CID 1396187) is 3-(1H-imidazol-3-ium-3-yl)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-3-ium-3-yl)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-3-ium-3-yl)propanoic acid is O=C(O)CC[n+]1cc[nH]c1.
What is the InChIKey of 3-(1H-imidazol-3-ium-3-yl)propanoic acid?
The InChIKey is VSFNAZLYGOOSEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)/p+1.
What are the key properties of 3-(1H-imidazol-3-ium-3-yl)propanoic acid?
3-(1H-imidazol-3-ium-3-yl)propanoic acid has a molecular weight of 141.15 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-3-ium-3-yl)propanoic acid is sourced from PubChem (CID 1396187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).