(2,4-dinitrophenyl) thiocyanate

C7H3N3O4S — CID 15325

IUPAC(2,4-dinitrophenyl) thiocyanate
SMILESN#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
InChIKeyXQDQRCRASHAZBA-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.08
Rot. Bonds3

About (2,4-dinitrophenyl) thiocyanate

(2,4-dinitrophenyl) thiocyanate (PubChem CID 15325) has the molecular formula C7H3N3O4S and a molecular weight of 225.19 g/mol. Its IUPAC name is (2,4-dinitrophenyl) thiocyanate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) thiocyanate
PubChem CID15325
Molecular FormulaC7H3N3O4S
Molecular Weight225.19 g/mol
Exact Mass224.98
IUPAC Name(2,4-dinitrophenyl) thiocyanate
SMILESN#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
InChIKeyXQDQRCRASHAZBA-UHFFFAOYSA-N
XLogP2.08
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 (2,4-dinitrophenyl) thiocyanate?
The IUPAC name of (2,4-dinitrophenyl) thiocyanate (CID 15325) is (2,4-dinitrophenyl) thiocyanate.
What is the SMILES notation for (2,4-dinitrophenyl) thiocyanate?
The canonical SMILES for (2,4-dinitrophenyl) thiocyanate is N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl) thiocyanate?
The InChIKey is XQDQRCRASHAZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H.
What are the key properties of (2,4-dinitrophenyl) thiocyanate?
(2,4-dinitrophenyl) thiocyanate has a molecular weight of 225.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) thiocyanate is sourced from PubChem (CID 15325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).