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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).