2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid

C7H8N2O4 — CID 87639153

IUPAC2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid
SMILESCC(C(=O)O)[N+]1([O-])C=CC=NC1=O
InChIInChI=1S/C7H8N2O4/c1-5(6(10)11)9(13)4-2-3-8-7(9)12/h2-5H,1H3,(H,10,11)
InChIKeyDAXFHWXEIGNDPT-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.49
Rot. Bonds2

About 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid

2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid (PubChem CID 87639153) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid
PubChem CID87639153
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid
SMILESCC(C(=O)O)[N+]1([O-])C=CC=NC1=O
InChIInChI=1S/C7H8N2O4/c1-5(6(10)11)9(13)4-2-3-8-7(9)12/h2-5H,1H3,(H,10,11)
InChIKeyDAXFHWXEIGNDPT-UHFFFAOYSA-N
XLogP0.49
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid?
The IUPAC name of 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid (CID 87639153) is 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid.
What is the SMILES notation for 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid?
The canonical SMILES for 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid is CC(C(=O)O)[N+]1([O-])C=CC=NC1=O.
What is the InChIKey of 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid?
The InChIKey is DAXFHWXEIGNDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-5(6(10)11)9(13)4-2-3-8-7(9)12/h2-5H,1H3,(H,10,11).
What are the key properties of 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid?
2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid has a molecular weight of 184.15 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxido-2-oxopyrimidin-1-ium-1-yl)propanoic acid is sourced from PubChem (CID 87639153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).