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

C6H8N2O2 — CID 175112624

IUPAC3-(1H-imidazol-3-ium-3-yl)propanoate
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)
InChIKeyVSFNAZLYGOOSEY-UHFFFAOYSA-N
MW140.14 g/mol
LogP-1.56
Rot. Bonds3

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

3-(1H-imidazol-3-ium-3-yl)propanoate (PubChem CID 175112624) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-(1H-imidazol-3-ium-3-yl)propanoate.

Molecular Properties

Compound Name3-(1H-imidazol-3-ium-3-yl)propanoate
PubChem CID175112624
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name3-(1H-imidazol-3-ium-3-yl)propanoate
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)
InChIKeyVSFNAZLYGOOSEY-UHFFFAOYSA-N
XLogP-1.56
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-1.56
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-(1H-imidazol-3-ium-3-yl)propanoate?
The IUPAC name of 3-(1H-imidazol-3-ium-3-yl)propanoate (CID 175112624) is 3-(1H-imidazol-3-ium-3-yl)propanoate.
What is the SMILES notation for 3-(1H-imidazol-3-ium-3-yl)propanoate?
The canonical SMILES for 3-(1H-imidazol-3-ium-3-yl)propanoate is O=C([O-])CC[n+]1cc[nH]c1.
What is the InChIKey of 3-(1H-imidazol-3-ium-3-yl)propanoate?
The InChIKey is VSFNAZLYGOOSEY-UHFFFAOYSA-N. 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).
What are the key properties of 3-(1H-imidazol-3-ium-3-yl)propanoate?
3-(1H-imidazol-3-ium-3-yl)propanoate has a molecular weight of 140.14 g/mol, XLogP of -1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-3-ium-3-yl)propanoate is sourced from PubChem (CID 175112624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).