3-(1H-imidazol-5-yl)-2-oxopropanoate

C6H5N2O3- — CID 23615390

IUPAC3-(1H-imidazol-5-yl)-2-oxopropanoate
SMILESO=C([O-])C(=O)Cc1cnc[nH]1
InChIInChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1
InChIKeyJEJNWEREQWMOHB-UHFFFAOYSA-M
MW153.12 g/mol
LogP-1.73
Rot. Bonds3

About 3-(1H-imidazol-5-yl)-2-oxopropanoate

3-(1H-imidazol-5-yl)-2-oxopropanoate (PubChem CID 23615390) has the molecular formula C6H5N2O3- and a molecular weight of 153.12 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-oxopropanoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-oxopropanoate
PubChem CID23615390
Molecular FormulaC6H5N2O3-
Molecular Weight153.12 g/mol
Exact Mass153.03
IUPAC Name3-(1H-imidazol-5-yl)-2-oxopropanoate
SMILESO=C([O-])C(=O)Cc1cnc[nH]1
InChIInChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1
InChIKeyJEJNWEREQWMOHB-UHFFFAOYSA-M
XLogP-1.73
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.12
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-oxopropanoate?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-oxopropanoate (CID 23615390) is 3-(1H-imidazol-5-yl)-2-oxopropanoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-oxopropanoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-oxopropanoate is O=C([O-])C(=O)Cc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-oxopropanoate?
The InChIKey is JEJNWEREQWMOHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1.
What are the key properties of 3-(1H-imidazol-5-yl)-2-oxopropanoate?
3-(1H-imidazol-5-yl)-2-oxopropanoate has a molecular weight of 153.12 g/mol, XLogP of -1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-oxopropanoate is sourced from PubChem (CID 23615390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).