3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid

C12H14N2O6 — CID 68865702

IUPAC3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C12H14N2O6/c1-3-7(2)20-12(17)10(11(15)16)8-4-5-9(13-6-8)14(18)19/h4-7,10H,3H2,1-2H3,(H,15,16)
InChIKeyWLSMTRSMODRXIH-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.50
Rot. Bonds6

About 3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid

3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid (PubChem CID 68865702) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid
PubChem CID68865702
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C12H14N2O6/c1-3-7(2)20-12(17)10(11(15)16)8-4-5-9(13-6-8)14(18)19/h4-7,10H,3H2,1-2H3,(H,15,16)
InChIKeyWLSMTRSMODRXIH-UHFFFAOYSA-N
XLogP1.50
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid (CID 68865702) is 3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid is CCC(C)OC(=O)C(C(=O)O)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid?
The InChIKey is WLSMTRSMODRXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-7(2)20-12(17)10(11(15)16)8-4-5-9(13-6-8)14(18)19/h4-7,10H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid?
3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid is sourced from PubChem (CID 68865702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).