5-imidazol-2-ylium-2-ylpentanoic acid

C8H11N2O2+ — CID 90755547

IUPAC5-imidazol-2-ylium-2-ylpentanoic acid
SMILESO=C(O)CCCC[C+]1N=CC=N1
InChIInChI=1S/C8H10N2O2/c11-8(12)4-2-1-3-7-9-5-6-10-7/h5-6H,1-4H2/p+1
InChIKeyKXROQYNJADHJMY-UHFFFAOYSA-O
MW167.19 g/mol
LogP1.28
Rot. Bonds5

About 5-imidazol-2-ylium-2-ylpentanoic acid

5-imidazol-2-ylium-2-ylpentanoic acid (PubChem CID 90755547) has the molecular formula C8H11N2O2+ and a molecular weight of 167.19 g/mol. Its IUPAC name is 5-imidazol-2-ylium-2-ylpentanoic acid.

Molecular Properties

Compound Name5-imidazol-2-ylium-2-ylpentanoic acid
PubChem CID90755547
Molecular FormulaC8H11N2O2+
Molecular Weight167.19 g/mol
Exact Mass167.08
IUPAC Name5-imidazol-2-ylium-2-ylpentanoic acid
SMILESO=C(O)CCCC[C+]1N=CC=N1
InChIInChI=1S/C8H10N2O2/c11-8(12)4-2-1-3-7-9-5-6-10-7/h5-6H,1-4H2/p+1
InChIKeyKXROQYNJADHJMY-UHFFFAOYSA-O
XLogP1.28
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imidazol-2-ylium-2-ylpentanoic acid?
The IUPAC name of 5-imidazol-2-ylium-2-ylpentanoic acid (CID 90755547) is 5-imidazol-2-ylium-2-ylpentanoic acid.
What is the SMILES notation for 5-imidazol-2-ylium-2-ylpentanoic acid?
The canonical SMILES for 5-imidazol-2-ylium-2-ylpentanoic acid is O=C(O)CCCC[C+]1N=CC=N1.
What is the InChIKey of 5-imidazol-2-ylium-2-ylpentanoic acid?
The InChIKey is KXROQYNJADHJMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O2/c11-8(12)4-2-1-3-7-9-5-6-10-7/h5-6H,1-4H2/p+1.
What are the key properties of 5-imidazol-2-ylium-2-ylpentanoic acid?
5-imidazol-2-ylium-2-ylpentanoic acid has a molecular weight of 167.19 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-2-ylium-2-ylpentanoic acid is sourced from PubChem (CID 90755547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).