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

C13H13N3O6 — CID 20864728

IUPACN-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N3O6/c1-7-12(16(18)19)11(15-22-7)13(17)14-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H,14,17)
InChIKeyDJOUWYVYTKGHCF-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.16
Rot. Bonds5

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

N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (PubChem CID 20864728) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
PubChem CID20864728
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC NameN-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N3O6/c1-7-12(16(18)19)11(15-22-7)13(17)14-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H,14,17)
InChIKeyDJOUWYVYTKGHCF-UHFFFAOYSA-N
XLogP2.16
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.16
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (CID 20864728) is N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is COc1ccc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The InChIKey is DJOUWYVYTKGHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6/c1-7-12(16(18)19)11(15-22-7)13(17)14-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H,14,17).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide has a molecular weight of 307.26 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).