methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate

C11H7FN2O5S — CID 106921111

IUPACmethyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cc(Sc2ncco2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H7FN2O5S/c1-18-10(15)6-4-9(20-11-13-2-3-19-11)8(14(16)17)5-7(6)12/h2-5H,1H3
InChIKeyUSRDHMPPZAUAFA-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.66
Rot. Bonds4

About methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate

methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate (PubChem CID 106921111) has the molecular formula C11H7FN2O5S and a molecular weight of 298.25 g/mol. Its IUPAC name is methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
PubChem CID106921111
Molecular FormulaC11H7FN2O5S
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Namemethyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cc(Sc2ncco2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H7FN2O5S/c1-18-10(15)6-4-9(20-11-13-2-3-19-11)8(14(16)17)5-7(6)12/h2-5H,1H3
InChIKeyUSRDHMPPZAUAFA-UHFFFAOYSA-N
XLogP2.66
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.66
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
The IUPAC name of methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate (CID 106921111) is methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate is COC(=O)c1cc(Sc2ncco2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
The InChIKey is USRDHMPPZAUAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O5S/c1-18-10(15)6-4-9(20-11-13-2-3-19-11)8(14(16)17)5-7(6)12/h2-5H,1H3.
What are the key properties of methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate has a molecular weight of 298.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate is sourced from PubChem (CID 106921111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).