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

C11H9N3O3S — CID 56977632

IUPAC5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=CC(CN=C=S)ON2)cc1
InChIInChI=1S/C11H9N3O3S/c15-14(16)9-3-1-8(2-4-9)11-5-10(17-13-11)6-12-7-18/h1-5,10,13H,6H2
InChIKeyNPAJAAPNLWRUFT-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.94
Rot. Bonds4

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

5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 56977632) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole
PubChem CID56977632
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=CC(CN=C=S)ON2)cc1
InChIInChI=1S/C11H9N3O3S/c15-14(16)9-3-1-8(2-4-9)11-5-10(17-13-11)6-12-7-18/h1-5,10,13H,6H2
InChIKeyNPAJAAPNLWRUFT-UHFFFAOYSA-N
XLogP1.94
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
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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Related Compounds

1-(Isothiocyanatomethyl)-4-nitrobenzene
CID 13813479
1-[(E)-2-isothiocyanatoethenyl]-4-nitrobenzene
CID 12433527
1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene
CID 134915119
N-cyclopentyloxy-1-(3-fluoro-4-nitrophenyl)methanamine
CID 83235189
5-(Isothiocyanatomethyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 12889647
1-(2-Isothiocyanatoethyl)-4-nitrobenzene
CID 24973174
5-(Isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 56980359
N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine
CID 57061809
N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine
CID 57101963
3-(2-Nitrophenyl)-2,5-dihydro-1,2-oxazole
CID 57308875
N-ethoxy-1-(4-nitrophenyl)methanamine
CID 60702951
(S)-4-[(E)-2-(4-nitro-phenyl)-vinyl]-4,5-dihydro-oxazol-2-ylamine
CID 67151589

Frequently Asked Questions

What is the IUPAC name of 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole (CID 56977632) is 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole is O=[N+]([O-])c1ccc(C2=CC(CN=C=S)ON2)cc1.
What is the InChIKey of 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is NPAJAAPNLWRUFT-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/h1-5,10,13H,6H2.
What are the key properties of 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole?
5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 263.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 56977632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).