3-(1H-imidazol-2-yl)-2-oxopropanoic acid

C6H6N2O3 — CID 19604680

IUPAC3-(1H-imidazol-2-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ncc[nH]1
InChIInChI=1S/C6H6N2O3/c9-4(6(10)11)3-5-7-1-2-8-5/h1-2H,3H2,(H,7,8)(H,10,11)
InChIKeyBBOOMRFBUGNJOS-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.39
Rot. Bonds3

About 3-(1H-imidazol-2-yl)-2-oxopropanoic acid

3-(1H-imidazol-2-yl)-2-oxopropanoic acid (PubChem CID 19604680) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-2-oxopropanoic acid
PubChem CID19604680
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name3-(1H-imidazol-2-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ncc[nH]1
InChIInChI=1S/C6H6N2O3/c9-4(6(10)11)3-5-7-1-2-8-5/h1-2H,3H2,(H,7,8)(H,10,11)
InChIKeyBBOOMRFBUGNJOS-UHFFFAOYSA-N
XLogP-0.39
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.39
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 18320517
3-(1H-imidazol-2-yl)propanoic acid hydrochloride
CID 50998247
2-(1H-imidazol-2-yl)acetic acid hydrochloride
CID 53230924
Imidazole-2-acetic acid
CID 17935379
4-(1H-imidazol-2-yl)butanoic acid hydrochloride
CID 53230925
3-Imidazolyl-L-alanine
CID 11955442
methyl 2-(1H-imidazol-2-yl)-2-oxoacetate
CID 70169758
2-hydroxy-3-(1H-imidazol-2-yl)propanoic acid
CID 147358
2-amino-3-(1H-imidazol-2-yl)propanoic acid
CID 300799
4-(1H-Imidazol-2-YL)butanoic acid
CID 22413245
5-(1H-imidazol-2-yl)pentanoic acid
CID 53230706
3,3-Bis(2-imidazolyl)propionic acid
CID 12053814

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(1H-imidazol-2-yl)-2-oxopropanoic acid (CID 19604680) is 3-(1H-imidazol-2-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(1H-imidazol-2-yl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-2-oxopropanoic acid?
The InChIKey is BBOOMRFBUGNJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c9-4(6(10)11)3-5-7-1-2-8-5/h1-2H,3H2,(H,7,8)(H,10,11).
What are the key properties of 3-(1H-imidazol-2-yl)-2-oxopropanoic acid?
3-(1H-imidazol-2-yl)-2-oxopropanoic acid has a molecular weight of 154.12 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-2-oxopropanoic acid is sourced from PubChem (CID 19604680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).