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

C13H11N3O5 — CID 20864723

IUPACN-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O5/c1-7(17)9-3-5-10(6-4-9)14-13(18)11-12(16(19)20)8(2)21-15-11/h3-6H,1-2H3,(H,14,18)
InChIKeyASSVLJRKUJZRFY-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.35
Rot. Bonds4

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

N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (PubChem CID 20864723) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
PubChem CID20864723
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC NameN-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O5/c1-7(17)9-3-5-10(6-4-9)14-13(18)11-12(16(19)20)8(2)21-15-11/h3-6H,1-2H3,(H,14,18)
InChIKeyASSVLJRKUJZRFY-UHFFFAOYSA-N
XLogP2.35
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-Isoxazolecarboxamide, 5-methyl-N-(2-(trifluoromethyl)phenyl)-
CID 3073007
N-(4-ethylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 6622808
N-(4-ethylphenyl)-5-propyl-3-isoxazolecarboxamide
CID 17253304
3-Isoxazolecarboxamide, 5-methyl-N-(2-(phenylmethyl)phenyl)-
CID 1246614
3-Isoxazolecarboxamide, 5-methyl-N-(2,4,6-trimethylphenyl)-
CID 3076176
N-(2-hydroxy-5-methylphenyl)-5-isopropyl-4-nitroisoxazole-3-carboxamide
CID 16194498
5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 20864724
5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 20864725
5-methyl-N-(4-phenylphenyl)-1,2-oxazole-3-carboxamide
CID 8880740
5-methyl-N-(4-methylphenyl)-3-isoxazolecarboxamide
CID 3236095
N-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-3-carboxamide
CID 5075959
N-(3-acetylphenyl)-5-propan-2-yl-3-isoxazolecarboxamide
CID 5308779

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (CID 20864723) is N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is CC(=O)c1ccc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The InChIKey is ASSVLJRKUJZRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-7(17)9-3-5-10(6-4-9)14-13(18)11-12(16(19)20)8(2)21-15-11/h3-6H,1-2H3,(H,14,18).
What are the key properties of N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide has a molecular weight of 289.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).