[1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate

C10H7N3O2S — CID 2831151

IUPAC[1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
SMILESN#CSC(C#N)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N3O2S/c11-6-10(16-7-12)5-8-2-1-3-9(4-8)13(14)15/h1-4,10H,5H2
InChIKeyBZQNSPAPXZEASH-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.24
Rot. Bonds4

About [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate

[1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate (PubChem CID 2831151) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate.

Molecular Properties

Compound Name[1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
PubChem CID2831151
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name[1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
SMILESN#CSC(C#N)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N3O2S/c11-6-10(16-7-12)5-8-2-1-3-9(4-8)13(14)15/h1-4,10H,5H2
InChIKeyBZQNSPAPXZEASH-UHFFFAOYSA-N
XLogP2.24
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

p-Nitrophenylacetonitrile
CID 68386
3-Nitrobenzonitrile
CID 12079
1,2-Benzenedicarbonitrile, 4-nitro-
CID 97443
2-Nitrophenylacetonitrile
CID 11888
Malononitrile, (m-nitrobenzylidene)-
CID 17797
p-Nitrobenzyl thiocyanate
CID 83306
1,2-Benzenedicarbonitrile, 3-nitro-
CID 162652
3-Nitrostyrene
CID 68514
3-Nitrophenylacetonitrile
CID 12125
2-(5-Fluoro-2-nitrophenyl)acetonitrile
CID 18945
2-Methyl-5-nitrobenzonitrile
CID 350143
2-(Benzylthio)-5-nitrobenzonitrile
CID 706765

Frequently Asked Questions

What is the IUPAC name of [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate?
The IUPAC name of [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate (CID 2831151) is [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate.
What is the SMILES notation for [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate?
The canonical SMILES for [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate is N#CSC(C#N)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate?
The InChIKey is BZQNSPAPXZEASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c11-6-10(16-7-12)5-8-2-1-3-9(4-8)13(14)15/h1-4,10H,5H2.
What are the key properties of [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate?
[1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate has a molecular weight of 233.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-2-(3-nitrophenyl)ethyl] thiocyanate is sourced from PubChem (CID 2831151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).