N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide

C12H9N3O6 — CID 20864727

IUPACN-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O6/c1-6-11(15(17)18)10(14-21-6)12(16)13-7-2-3-8-9(4-7)20-5-19-8/h2-4H,5H2,1H3,(H,13,16)
InChIKeyOATUWBJZTFRCCO-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.87
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (PubChem CID 20864727) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
PubChem CID20864727
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O6/c1-6-11(15(17)18)10(14-21-6)12(16)13-7-2-3-8-9(4-7)20-5-19-8/h2-4H,5H2,1H3,(H,13,16)
InChIKeyOATUWBJZTFRCCO-UHFFFAOYSA-N
XLogP1.87
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
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 N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide 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 N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (CID 20864727) is N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The InChIKey is OATUWBJZTFRCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6/c1-6-11(15(17)18)10(14-21-6)12(16)13-7-2-3-8-9(4-7)20-5-19-8/h2-4H,5H2,1H3,(H,13,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide has a molecular weight of 291.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).