3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid

C5H7NO6 — CID 87338642

IUPAC3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid
SMILESCOC(=O)C(C)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO6/c1-5(3(7)8,6(10)11)4(9)12-2/h1-2H3,(H,7,8)
InChIKeyIZZWSLGGVCYLHL-UHFFFAOYSA-N
MW177.11 g/mol
LogP-0.72
Rot. Bonds3

About 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid

3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid (PubChem CID 87338642) has the molecular formula C5H7NO6 and a molecular weight of 177.11 g/mol. Its IUPAC name is 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid
PubChem CID87338642
Molecular FormulaC5H7NO6
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid
SMILESCOC(=O)C(C)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO6/c1-5(3(7)8,6(10)11)4(9)12-2/h1-2H3,(H,7,8)
InChIKeyIZZWSLGGVCYLHL-UHFFFAOYSA-N
XLogP-0.72
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid (CID 87338642) is 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid is COC(=O)C(C)(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid?
The InChIKey is IZZWSLGGVCYLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO6/c1-5(3(7)8,6(10)11)4(9)12-2/h1-2H3,(H,7,8).
What are the key properties of 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid?
3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid has a molecular weight of 177.11 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-2-nitro-3-oxopropanoic acid is sourced from PubChem (CID 87338642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).