4-(1H-imidazol-2-yl)-2-oxobutanoic acid

C7H8N2O3 — CID 82413460

IUPAC4-(1H-imidazol-2-yl)-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCc1ncc[nH]1
InChIInChI=1S/C7H8N2O3/c10-5(7(11)12)1-2-6-8-3-4-9-6/h3-4H,1-2H2,(H,8,9)(H,11,12)
InChIKeySPWCLLUZEOSDGM-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.00
Rot. Bonds4

About 4-(1H-imidazol-2-yl)-2-oxobutanoic acid

4-(1H-imidazol-2-yl)-2-oxobutanoic acid (PubChem CID 82413460) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-2-yl)-2-oxobutanoic acid
PubChem CID82413460
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name4-(1H-imidazol-2-yl)-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCc1ncc[nH]1
InChIInChI=1S/C7H8N2O3/c10-5(7(11)12)1-2-6-8-3-4-9-6/h3-4H,1-2H2,(H,8,9)(H,11,12)
InChIKeySPWCLLUZEOSDGM-UHFFFAOYSA-N
XLogP-0.00
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-2-yl)propanoic acid
CID 175951913
3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
CID 70511103
2-(1H-imidazol-2-yl)ethanol
CID 15016080
2-butyl-1H-imidazole;hexanoic acid
CID 175164203
2-(1H-imidazol-2-yl)ethanol;hydrobromide
CID 175547099
2-[2-(1H-imidazol-2-yl)ethyl-methylamino]acetic acid
CID 82407276
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
acetic acid;cobalt;bis(2-ethyl-1H-imidazole)
CID 5257802
1H-imidazol-2-ylmethyl carbamate
CID 23172617
ethyl 5-(1H-imidazol-2-yl)pentanoate
CID 173264973
2-hexadecyl-1H-imidazole;urea
CID 174763574
4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid
CID 57311490

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yl)-2-oxobutanoic acid?
The IUPAC name of 4-(1H-imidazol-2-yl)-2-oxobutanoic acid (CID 82413460) is 4-(1H-imidazol-2-yl)-2-oxobutanoic acid.
What is the SMILES notation for 4-(1H-imidazol-2-yl)-2-oxobutanoic acid?
The canonical SMILES for 4-(1H-imidazol-2-yl)-2-oxobutanoic acid is O=C(O)C(=O)CCc1ncc[nH]1.
What is the InChIKey of 4-(1H-imidazol-2-yl)-2-oxobutanoic acid?
The InChIKey is SPWCLLUZEOSDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c10-5(7(11)12)1-2-6-8-3-4-9-6/h3-4H,1-2H2,(H,8,9)(H,11,12).
What are the key properties of 4-(1H-imidazol-2-yl)-2-oxobutanoic acid?
4-(1H-imidazol-2-yl)-2-oxobutanoic acid has a molecular weight of 168.15 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yl)-2-oxobutanoic acid is sourced from PubChem (CID 82413460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).