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

C12H14N4O4 — CID 38896520

IUPAC1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one
SMILESCC(C)Cc1nc(Cn2cc([N+](=O)[O-])ccc2=O)no1
InChIInChI=1S/C12H14N4O4/c1-8(2)5-11-13-10(14-20-11)7-15-6-9(16(18)19)3-4-12(15)17/h3-4,6,8H,5,7H2,1-2H3
InChIKeyLMZMXAHNEKMHSO-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.39
Rot. Bonds5

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

1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one (PubChem CID 38896520) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one
PubChem CID38896520
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one
SMILESCC(C)Cc1nc(Cn2cc([N+](=O)[O-])ccc2=O)no1
InChIInChI=1S/C12H14N4O4/c1-8(2)5-11-13-10(14-20-11)7-15-6-9(16(18)19)3-4-12(15)17/h3-4,6,8H,5,7H2,1-2H3
InChIKeyLMZMXAHNEKMHSO-UHFFFAOYSA-N
XLogP1.39
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one (CID 38896520) is 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one is CC(C)Cc1nc(Cn2cc([N+](=O)[O-])ccc2=O)no1.
What is the InChIKey of 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is LMZMXAHNEKMHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-8(2)5-11-13-10(14-20-11)7-15-6-9(16(18)19)3-4-12(15)17/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one?
1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 278.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 38896520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).