2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate

C7H10N2O6S — CID 126684003

IUPAC2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate
SMILESCc1noc(CCOS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N2O6S/c1-5-7(9(10)11)6(15-8-5)3-4-14-16(2,12)13/h3-4H2,1-2H3
InChIKeyTVMWKWJNGZCKBC-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.41
Rot. Bonds5

About 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate

2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate (PubChem CID 126684003) has the molecular formula C7H10N2O6S and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate
PubChem CID126684003
Molecular FormulaC7H10N2O6S
Molecular Weight250.23 g/mol
Exact Mass250.03
IUPAC Name2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate
SMILESCc1noc(CCOS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N2O6S/c1-5-7(9(10)11)6(15-8-5)3-4-14-16(2,12)13/h3-4H2,1-2H3
InChIKeyTVMWKWJNGZCKBC-UHFFFAOYSA-N
XLogP0.41
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate?
The IUPAC name of 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate (CID 126684003) is 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate is Cc1noc(CCOS(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate?
The InChIKey is TVMWKWJNGZCKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O6S/c1-5-7(9(10)11)6(15-8-5)3-4-14-16(2,12)13/h3-4H2,1-2H3.
What are the key properties of 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate?
2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate has a molecular weight of 250.23 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate is sourced from PubChem (CID 126684003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).