[2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate

C9H5N3O5S — CID 71664043

IUPAC[2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H5N3O5S/c10-5-18-4-9(13)6-1-7(11(14)15)3-8(2-6)12(16)17/h1-3H,4H2
InChIKeyMWYJQPSVGITWTQ-UHFFFAOYSA-N
MW267.22 g/mol
LogP1.90
Rot. Bonds5

About [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate

[2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate (PubChem CID 71664043) has the molecular formula C9H5N3O5S and a molecular weight of 267.22 g/mol. Its IUPAC name is [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate
PubChem CID71664043
Molecular FormulaC9H5N3O5S
Molecular Weight267.22 g/mol
Exact Mass266.99
IUPAC Name[2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H5N3O5S/c10-5-18-4-9(13)6-1-7(11(14)15)3-8(2-6)12(16)17/h1-3H,4H2
InChIKeyMWYJQPSVGITWTQ-UHFFFAOYSA-N
XLogP1.90
TPSA127.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-amino-1-(3,5-dinitrophenyl)ethanone
CID 165357748
2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate
CID 158876185
[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86245147
[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
CID 13180596
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
3,5-dinitrobenzonitrile
CID 20062
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol
CID 91415518
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3,5-dinitrobenzamide;hydrochloride
CID 172864761
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
2-cyano-4-nitrobenzoic acid
CID 14468708

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate (CID 71664043) is [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate is N#CSCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate?
The InChIKey is MWYJQPSVGITWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O5S/c10-5-18-4-9(13)6-1-7(11(14)15)3-8(2-6)12(16)17/h1-3H,4H2.
What are the key properties of [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate?
[2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate has a molecular weight of 267.22 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 71664043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).