methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate

C14H16N4O6 — CID 78881031

IUPACmethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cn(Cc2noc(C(C)(C)C)n2)c1=O
InChIInChI=1S/C14H16N4O6/c1-14(2,3)13-15-10(16-24-13)7-17-6-8(18(21)22)5-9(11(17)19)12(20)23-4/h5-6H,7H2,1-4H3
InChIKeyOXFZFACDYVZXQF-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.27
Rot. Bonds4

About methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate

methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate (PubChem CID 78881031) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate
PubChem CID78881031
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Namemethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cn(Cc2noc(C(C)(C)C)n2)c1=O
InChIInChI=1S/C14H16N4O6/c1-14(2,3)13-15-10(16-24-13)7-17-6-8(18(21)22)5-9(11(17)19)12(20)23-4/h5-6H,7H2,1-4H3
InChIKeyOXFZFACDYVZXQF-UHFFFAOYSA-N
XLogP1.27
TPSA130.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate (CID 78881031) is methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])cn(Cc2noc(C(C)(C)C)n2)c1=O.
What is the InChIKey of methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate?
The InChIKey is OXFZFACDYVZXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-14(2,3)13-15-10(16-24-13)7-17-6-8(18(21)22)5-9(11(17)19)12(20)23-4/h5-6H,7H2,1-4H3.
What are the key properties of methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate?
methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate has a molecular weight of 336.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 78881031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).