(4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide

C8H7N3O4S — CID 117062520

IUPAC(4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide
SMILESO=[N+]([O-])c1ccccc1/C=C1\NOS(=O)N1
InChIInChI=1S/C8H7N3O4S/c12-11(13)7-4-2-1-3-6(7)5-8-9-15-16(14)10-8/h1-5,9-10H/b8-5+
InChIKeyNPPBMFBIQOFSLS-VMPITWQZSA-N
MW241.23 g/mol
LogP0.60
Rot. Bonds2

About (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide

(4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide (PubChem CID 117062520) has the molecular formula C8H7N3O4S and a molecular weight of 241.23 g/mol. Its IUPAC name is (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide.

Molecular Properties

Compound Name(4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide
PubChem CID117062520
Molecular FormulaC8H7N3O4S
Molecular Weight241.23 g/mol
Exact Mass241.02
IUPAC Name(4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide
SMILESO=[N+]([O-])c1ccccc1/C=C1\NOS(=O)N1
InChIInChI=1S/C8H7N3O4S/c12-11(13)7-4-2-1-3-6(7)5-8-9-15-16(14)10-8/h1-5,9-10H/b8-5+
InChIKeyNPPBMFBIQOFSLS-VMPITWQZSA-N
XLogP0.60
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 6533590
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
sodium 2-nitrobenzaldehyde
CID 23669302
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
2-(2-nitrophenyl)ethenesulfonyl chloride
CID 54483886
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
ethane;2-nitrobenzaldehyde
CID 91029364
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide?
The IUPAC name of (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide (CID 117062520) is (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide.
What is the SMILES notation for (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide?
The canonical SMILES for (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide is O=[N+]([O-])c1ccccc1/C=C1\NOS(=O)N1.
What is the InChIKey of (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide?
The InChIKey is NPPBMFBIQOFSLS-VMPITWQZSA-N. The full InChI is InChI=1S/C8H7N3O4S/c12-11(13)7-4-2-1-3-6(7)5-8-9-15-16(14)10-8/h1-5,9-10H/b8-5+.
What are the key properties of (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide?
(4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide has a molecular weight of 241.23 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-nitrophenyl)methylidene]-1,2,3,5-oxathiadiazolidine 2-oxide is sourced from PubChem (CID 117062520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).