5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole

C11H9N3O3S — CID 12889647

IUPAC5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(CN=C=S)C2)cc1
InChIInChI=1S/C11H9N3O3S/c15-14(16)9-3-1-8(2-4-9)11-5-10(17-13-11)6-12-7-18/h1-4,10H,5-6H2
InChIKeySBMWQOHGBQECHG-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.19
Rot. Bonds4

About 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole

5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 12889647) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
PubChem CID12889647
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(CN=C=S)C2)cc1
InChIInChI=1S/C11H9N3O3S/c15-14(16)9-3-1-8(2-4-9)11-5-10(17-13-11)6-12-7-18/h1-4,10H,5-6H2
InChIKeySBMWQOHGBQECHG-UHFFFAOYSA-N
XLogP2.19
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (CID 12889647) is 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is O=[N+]([O-])c1ccc(C2=NOC(CN=C=S)C2)cc1.
What is the InChIKey of 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is SBMWQOHGBQECHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-14(16)9-3-1-8(2-4-9)11-5-10(17-13-11)6-12-7-18/h1-4,10H,5-6H2.
What are the key properties of 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 263.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 12889647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).