[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate

C12H12N2O4S — CID 91548938

IUPAC[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C=C(c2ccc(C#N)cc2)NO1
InChIInChI=1S/C12H12N2O4S/c1-19(15,16)17-8-11-6-12(14-18-11)10-4-2-9(7-13)3-5-10/h2-6,11,14H,8H2,1H3
InChIKeyKZFLXHMVFLZYTR-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.78
Rot. Bonds4

About [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate

[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (PubChem CID 91548938) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
PubChem CID91548938
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C=C(c2ccc(C#N)cc2)NO1
InChIInChI=1S/C12H12N2O4S/c1-19(15,16)17-8-11-6-12(14-18-11)10-4-2-9(7-13)3-5-10/h2-6,11,14H,8H2,1H3
InChIKeyKZFLXHMVFLZYTR-UHFFFAOYSA-N
XLogP0.78
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(3,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 91144879
[3-(3-Fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 91242729
4-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 56984065
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
CID 57036077
4-(2,5-Dihydro-1,2-oxazol-3-yl)benzonitrile
CID 57240771
2-(1-Phenylethenylamino)oxyethyl methanesulfonate
CID 91310018

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The IUPAC name of [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (CID 91548938) is [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1C=C(c2ccc(C#N)cc2)NO1.
What is the InChIKey of [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The InChIKey is KZFLXHMVFLZYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-19(15,16)17-8-11-6-12(14-18-11)10-4-2-9(7-13)3-5-10/h2-6,11,14H,8H2,1H3.
What are the key properties of [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate has a molecular weight of 280.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is sourced from PubChem (CID 91548938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).