1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one

C12H14N4O4 — CID 38896567

IUPAC1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one
SMILESCC(C)(C)c1nc(Cn2cc([N+](=O)[O-])ccc2=O)no1
InChIInChI=1S/C12H14N4O4/c1-12(2,3)11-13-9(14-20-11)7-15-6-8(16(18)19)4-5-10(15)17/h4-6H,7H2,1-3H3
InChIKeySZCHNOCYNSBPHJ-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.49
Rot. Bonds3

About 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one (PubChem CID 38896567) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one
PubChem CID38896567
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one
SMILESCC(C)(C)c1nc(Cn2cc([N+](=O)[O-])ccc2=O)no1
InChIInChI=1S/C12H14N4O4/c1-12(2,3)11-13-9(14-20-11)7-15-6-8(16(18)19)4-5-10(15)17/h4-6H,7H2,1-3H3
InChIKeySZCHNOCYNSBPHJ-UHFFFAOYSA-N
XLogP1.49
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one (CID 38896567) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one is CC(C)(C)c1nc(Cn2cc([N+](=O)[O-])ccc2=O)no1.
What is the InChIKey of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one?
The InChIKey is SZCHNOCYNSBPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-12(2,3)11-13-9(14-20-11)7-15-6-8(16(18)19)4-5-10(15)17/h4-6H,7H2,1-3H3.
What are the key properties of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one?
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one has a molecular weight of 278.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 38896567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).