(4,5-dichloro-2-nitrophenyl) thiocyanate

C7H2Cl2N2O2S — CID 143031888

IUPAC(4,5-dichloro-2-nitrophenyl) thiocyanate
SMILESN#CSc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H2Cl2N2O2S/c8-4-1-6(11(12)13)7(14-3-10)2-5(4)9/h1-2H
InChIKeyLWTKMDBQFWTUFD-UHFFFAOYSA-N
MW249.08 g/mol
LogP3.47
Rot. Bonds2

About (4,5-dichloro-2-nitrophenyl) thiocyanate

(4,5-dichloro-2-nitrophenyl) thiocyanate (PubChem CID 143031888) has the molecular formula C7H2Cl2N2O2S and a molecular weight of 249.08 g/mol. Its IUPAC name is (4,5-dichloro-2-nitrophenyl) thiocyanate.

Molecular Properties

Compound Name(4,5-dichloro-2-nitrophenyl) thiocyanate
PubChem CID143031888
Molecular FormulaC7H2Cl2N2O2S
Molecular Weight249.08 g/mol
Exact Mass247.92
IUPAC Name(4,5-dichloro-2-nitrophenyl) thiocyanate
SMILESN#CSc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H2Cl2N2O2S/c8-4-1-6(11(12)13)7(14-3-10)2-5(4)9/h1-2H
InChIKeyLWTKMDBQFWTUFD-UHFFFAOYSA-N
XLogP3.47
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(6-nitro-1,3-benzodioxol-5-yl) thiocyanate
CID 1210953
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
(4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate
CID 22572913
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355111
[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699072
(4,5-dichloro-2-nitrophenyl)hydrazine;hydrochloride
CID 141488652
4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile
CID 170800343
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
CID 175114073
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184

Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-2-nitrophenyl) thiocyanate?
The IUPAC name of (4,5-dichloro-2-nitrophenyl) thiocyanate (CID 143031888) is (4,5-dichloro-2-nitrophenyl) thiocyanate.
What is the SMILES notation for (4,5-dichloro-2-nitrophenyl) thiocyanate?
The canonical SMILES for (4,5-dichloro-2-nitrophenyl) thiocyanate is N#CSc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (4,5-dichloro-2-nitrophenyl) thiocyanate?
The InChIKey is LWTKMDBQFWTUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2N2O2S/c8-4-1-6(11(12)13)7(14-3-10)2-5(4)9/h1-2H.
What are the key properties of (4,5-dichloro-2-nitrophenyl) thiocyanate?
(4,5-dichloro-2-nitrophenyl) thiocyanate has a molecular weight of 249.08 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-2-nitrophenyl) thiocyanate is sourced from PubChem (CID 143031888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).