3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole

C12H12N2O5S — CID 1471880

IUPAC3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5S/c1-8-12(9(2)19-13-8)7-20(17,18)11-5-3-10(4-6-11)14(15)16/h3-6H,7H2,1-2H3
InChIKeyQKPLKLROIBCMJW-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.17
Rot. Bonds4

About 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole

3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole (PubChem CID 1471880) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole
PubChem CID1471880
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5S/c1-8-12(9(2)19-13-8)7-20(17,18)11-5-3-10(4-6-11)14(15)16/h3-6H,7H2,1-2H3
InChIKeyQKPLKLROIBCMJW-UHFFFAOYSA-N
XLogP2.17
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole (CID 1471880) is 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole is Cc1noc(C)c1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole?
The InChIKey is QKPLKLROIBCMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-8-12(9(2)19-13-8)7-20(17,18)11-5-3-10(4-6-11)14(15)16/h3-6H,7H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole has a molecular weight of 296.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-nitrophenyl)sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 1471880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).