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

C10H8N2O5S — CID 67718718

IUPAC2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole
SMILESCc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C10H8N2O5S/c1-7-11-6-10(17-7)18(15,16)9-4-2-8(3-5-9)12(13)14/h2-6H,1H3
InChIKeyQXEFZTXUXBFGMT-UHFFFAOYSA-N
MW268.25 g/mol
LogP1.72
Rot. Bonds3

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

2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole (PubChem CID 67718718) has the molecular formula C10H8N2O5S and a molecular weight of 268.25 g/mol. Its IUPAC name is 2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole
PubChem CID67718718
Molecular FormulaC10H8N2O5S
Molecular Weight268.25 g/mol
Exact Mass268.02
IUPAC Name2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole
SMILESCc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C10H8N2O5S/c1-7-11-6-10(17-7)18(15,16)9-4-2-8(3-5-9)12(13)14/h2-6H,1H3
InChIKeyQXEFZTXUXBFGMT-UHFFFAOYSA-N
XLogP1.72
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.72
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

2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 20795960
1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
CID 86200243
cesium 4-nitrobenzenesulfonate
CID 101283504
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
2-(benzenesulfonyl)-5-nitropyridine
CID 1477595
5-(4-nitrophenyl)sulfonylfuran-2-carboximidamide;hydrochloride
CID 3058875
(4-nitrophenyl)sulfonylchloranium
CID 23587686
4-nitrobenzenesulfonic acid
CID 160847002
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
ethane;2-methyl-5-nitropyridine
CID 123657002
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole (CID 67718718) is 2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole is Cc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole?
The InChIKey is QXEFZTXUXBFGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5S/c1-7-11-6-10(17-7)18(15,16)9-4-2-8(3-5-9)12(13)14/h2-6H,1H3.
What are the key properties of 2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole?
2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole has a molecular weight of 268.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 67718718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).