4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole

C12H14N2O3 — CID 799393

IUPAC4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole
SMILESCc1c(C2=NC(C)(C)CO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-8-9(5-4-6-10(8)14(15)16)11-13-12(2,3)7-17-11/h4-6H,7H2,1-3H3
InChIKeyJKBQEJQMTASJLJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.46
Rot. Bonds2

About 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole

4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole (PubChem CID 799393) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole
PubChem CID799393
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole
SMILESCc1c(C2=NC(C)(C)CO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-8-9(5-4-6-10(8)14(15)16)11-13-12(2,3)7-17-11/h4-6H,7H2,1-3H3
InChIKeyJKBQEJQMTASJLJ-UHFFFAOYSA-N
XLogP2.46
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-Nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 244028
2-{2-Chloro-5-nitrophenyl}-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 821722
2-(Methoxymethyl)-1-methyl-3-nitro-benzene
CID 122651682
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
(4E)-4-[(2-Fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-one
CID 6519199
(4E)-4-[(3-Fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-one
CID 6525829
(4E)-4-[(4-Fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-one
CID 6535917
2-(2-Nitrophenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 44414815
(4Z)-4-(2-methylbenzylidene)-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5(4H)-one
CID 690095

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole (CID 799393) is 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole is Cc1c(C2=NC(C)(C)CO2)cccc1[N+](=O)[O-].
What is the InChIKey of 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole?
The InChIKey is JKBQEJQMTASJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-9(5-4-6-10(8)14(15)16)11-13-12(2,3)7-17-11/h4-6H,7H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole?
4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole has a molecular weight of 234.25 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2-methyl-3-nitrophenyl)-5H-1,3-oxazole is sourced from PubChem (CID 799393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).