2-(1H-imidazole-2-carbonyl)butanoic acid

C8H10N2O3 — CID 69336238

IUPAC2-(1H-imidazole-2-carbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ncc[nH]1
InChIInChI=1S/C8H10N2O3/c1-2-5(8(12)13)6(11)7-9-3-4-10-7/h3-5H,2H2,1H3,(H,9,10)(H,12,13)
InChIKeyJJKPFXXJRZYXAX-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.70
Rot. Bonds4

About 2-(1H-imidazole-2-carbonyl)butanoic acid

2-(1H-imidazole-2-carbonyl)butanoic acid (PubChem CID 69336238) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-(1H-imidazole-2-carbonyl)butanoic acid.

Molecular Properties

Compound Name2-(1H-imidazole-2-carbonyl)butanoic acid
PubChem CID69336238
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name2-(1H-imidazole-2-carbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ncc[nH]1
InChIInChI=1S/C8H10N2O3/c1-2-5(8(12)13)6(11)7-9-3-4-10-7/h3-5H,2H2,1H3,(H,9,10)(H,12,13)
InChIKeyJJKPFXXJRZYXAX-UHFFFAOYSA-N
XLogP0.70
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazole-2-carbonyl)butanoic acid?
The IUPAC name of 2-(1H-imidazole-2-carbonyl)butanoic acid (CID 69336238) is 2-(1H-imidazole-2-carbonyl)butanoic acid.
What is the SMILES notation for 2-(1H-imidazole-2-carbonyl)butanoic acid?
The canonical SMILES for 2-(1H-imidazole-2-carbonyl)butanoic acid is CCC(C(=O)O)C(=O)c1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazole-2-carbonyl)butanoic acid?
The InChIKey is JJKPFXXJRZYXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-2-5(8(12)13)6(11)7-9-3-4-10-7/h3-5H,2H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-(1H-imidazole-2-carbonyl)butanoic acid?
2-(1H-imidazole-2-carbonyl)butanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazole-2-carbonyl)butanoic acid is sourced from PubChem (CID 69336238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).