2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C21H21N3O6 — CID 101202534

IUPAC2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCCC1(C2=NC(C)(C)CO2)OC1(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O6/c1-4-20(18-22-19(2,3)13-29-18)21(30-20,14-7-5-9-16(11-14)23(25)26)15-8-6-10-17(12-15)24(27)28/h5-12H,4,13H2,1-3H3
InChIKeyFNKSQISUVHNYAA-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.13
Rot. Bonds6

About 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 101202534) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID101202534
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCCC1(C2=NC(C)(C)CO2)OC1(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O6/c1-4-20(18-22-19(2,3)13-29-18)21(30-20,14-7-5-9-16(11-14)23(25)26)15-8-6-10-17(12-15)24(27)28/h5-12H,4,13H2,1-3H3
InChIKeyFNKSQISUVHNYAA-UHFFFAOYSA-N
XLogP4.13
TPSA120.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.13
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
CID 6447775
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5255425
2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate
CID 171753312
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
(3R)-3-ethyl-3-(3-nitrophenyl)piperidine-2,6-dione
CID 129396617
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
3-methyl-3-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 43155325
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13326628
5-ethenyl-5-(3-nitrophenyl)spiro[2.3]hexane
CID 178119267
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13326622

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 101202534) is 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CCC1(C2=NC(C)(C)CO2)OC1(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is FNKSQISUVHNYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-4-20(18-22-19(2,3)13-29-18)21(30-20,14-7-5-9-16(11-14)23(25)26)15-8-6-10-17(12-15)24(27)28/h5-12H,4,13H2,1-3H3.
What are the key properties of 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 411.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 101202534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).