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

C16H19N3O4 — CID 5255425

IUPAC2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc(C3=NC(C)(C)CO3)cc([N+](=O)[O-])c2)=N1
InChIInChI=1S/C16H19N3O4/c1-15(2)8-22-13(17-15)10-5-11(7-12(6-10)19(20)21)14-18-16(3,4)9-23-14/h5-7H,8-9H2,1-4H3
InChIKeyDGFPZUWHXDEOFL-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.71
Rot. Bonds3

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

2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 5255425) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID5255425
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc(C3=NC(C)(C)CO3)cc([N+](=O)[O-])c2)=N1
InChIInChI=1S/C16H19N3O4/c1-15(2)8-22-13(17-15)10-5-11(7-12(6-10)19(20)21)14-18-16(3,4)9-23-14/h5-7H,8-9H2,1-4H3
InChIKeyDGFPZUWHXDEOFL-UHFFFAOYSA-N
XLogP2.71
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
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

(4S)-4-benzyl-2-(3-nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 17756826
2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-oxazole
CID 5067422
2-(3-Nitrophenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 16654933
4,4-Dimethyl-2-(3-nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 639991
4,4-Dimethyl-2-(2-methyl-3-nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 799393
2-(3,5-Dinitrophenyl)-4,5-dihydro-1,3-oxazole
CID 71421159
2-(3-Nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 346893
(4Z)-4-[(3-Methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-one
CID 740200
(S)-4-Isopropyl-2-(3-nitrophenyl)-4,5-dihydrooxazole
CID 17756829
Ethyl 3-nitrobenzenecarboximidate
CID 5743526
2-(3-Methyl-2-nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 91166579
[Ethoxy-(3-nitrophenyl)methylidene]azanium;chloride
CID 5743525

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 5255425) is 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cc(C3=NC(C)(C)CO3)cc([N+](=O)[O-])c2)=N1.
What is the InChIKey of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is DGFPZUWHXDEOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-15(2)8-22-13(17-15)10-5-11(7-12(6-10)19(20)21)14-18-16(3,4)9-23-14/h5-7H,8-9H2,1-4H3.
What are the key properties of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 317.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 5255425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).