tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate

C11H14N2O5 — CID 18989321

IUPACtert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C11H14N2O5/c1-11(2,3)18-9(14)7-12-6-4-5-8(10(12)15)13(16)17/h4-6H,7H2,1-3H3
InChIKeyDWWAUQIESJGSDR-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.10
Rot. Bonds3

About tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate

tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate (PubChem CID 18989321) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate
PubChem CID18989321
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nametert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C11H14N2O5/c1-11(2,3)18-9(14)7-12-6-4-5-8(10(12)15)13(16)17/h4-6H,7H2,1-3H3
InChIKeyDWWAUQIESJGSDR-UHFFFAOYSA-N
XLogP1.10
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate?
The IUPAC name of tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate (CID 18989321) is tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate.
What is the SMILES notation for tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate?
The canonical SMILES for tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate is CC(C)(C)OC(=O)Cn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate?
The InChIKey is DWWAUQIESJGSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-11(2,3)18-9(14)7-12-6-4-5-8(10(12)15)13(16)17/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate?
tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate has a molecular weight of 254.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-nitro-2-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 18989321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).