methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate

C11H14N2O5 — CID 84573279

IUPACmethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
SMILESCCC(C(=O)OC)n1cc([N+](=O)[O-])cc(C)c1=O
InChIInChI=1S/C11H14N2O5/c1-4-9(11(15)18-3)12-6-8(13(16)17)5-7(2)10(12)14/h5-6,9H,4H2,1-3H3
InChIKeyWIWKGZHUWGQACL-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.19
Rot. Bonds4

About methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate

methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate (PubChem CID 84573279) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
PubChem CID84573279
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namemethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
SMILESCCC(C(=O)OC)n1cc([N+](=O)[O-])cc(C)c1=O
InChIInChI=1S/C11H14N2O5/c1-4-9(11(15)18-3)12-6-8(13(16)17)5-7(2)10(12)14/h5-6,9H,4H2,1-3H3
InChIKeyWIWKGZHUWGQACL-UHFFFAOYSA-N
XLogP1.19
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.19
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 methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate?
The IUPAC name of methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate (CID 84573279) is methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate.
What is the SMILES notation for methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate?
The canonical SMILES for methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate is CCC(C(=O)OC)n1cc([N+](=O)[O-])cc(C)c1=O.
What is the InChIKey of methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate?
The InChIKey is WIWKGZHUWGQACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-4-9(11(15)18-3)12-6-8(13(16)17)5-7(2)10(12)14/h5-6,9H,4H2,1-3H3.
What are the key properties of methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate?
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate has a molecular weight of 254.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate is sourced from PubChem (CID 84573279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).