5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile

C15H16N4O4 — CID 102235371

IUPAC5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile
SMILESCC(C)(C)C(=O)N1OC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c1-15(2,3)14(20)18-12(11(8-16)13(17)23-18)9-4-6-10(7-5-9)19(21)22/h4-7,12H,17H2,1-3H3
InChIKeyASQNJNOWBZEOLB-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.15
Rot. Bonds2

About 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile

5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile (PubChem CID 102235371) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile
PubChem CID102235371
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile
SMILESCC(C)(C)C(=O)N1OC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c1-15(2,3)14(20)18-12(11(8-16)13(17)23-18)9-4-6-10(7-5-9)19(21)22/h4-7,12H,17H2,1-3H3
InChIKeyASQNJNOWBZEOLB-UHFFFAOYSA-N
XLogP2.15
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.15
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

ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride
CID 6326323
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920271
5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
CID 56851655
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672885
(4R)-2-amino-7-methyl-4-(4-nitrophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 7157419
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475586
2-amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838960

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile (CID 102235371) is 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile is CC(C)(C)C(=O)N1OC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile?
The InChIKey is ASQNJNOWBZEOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-15(2,3)14(20)18-12(11(8-16)13(17)23-18)9-4-6-10(7-5-9)19(21)22/h4-7,12H,17H2,1-3H3.
What are the key properties of 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile?
5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile has a molecular weight of 316.32 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 102235371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).