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

C10H7N3O2S — CID 87787300

IUPAC[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
SMILESN#CSCC(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N3O2S/c11-5-9(6-16-7-12)8-2-1-3-10(4-8)13(14)15/h1-4,9H,6H2
InChIKeyNHQISGIIAQFBPM-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.42
Rot. Bonds4

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

[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate (PubChem CID 87787300) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate.

Molecular Properties

Compound Name[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
PubChem CID87787300
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
SMILESN#CSCC(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N3O2S/c11-5-9(6-16-7-12)8-2-1-3-10(4-8)13(14)15/h1-4,9H,6H2
InChIKeyNHQISGIIAQFBPM-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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'}

Analyze [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
2-cyclopentyl-2-(3-nitrophenyl)acetonitrile
CID 103193927
2-(butylamino)-2-(3-nitrophenyl)acetonitrile
CID 84816583
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
7-hydroxy-7-(3-nitrophenyl)heptanenitrile
CID 134903273
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine
CID 134942133
2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate?
The IUPAC name of [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate (CID 87787300) is [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate.
What is the SMILES notation for [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate?
The canonical SMILES for [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate is N#CSCC(C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate?
The InChIKey is NHQISGIIAQFBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c11-5-9(6-16-7-12)8-2-1-3-10(4-8)13(14)15/h1-4,9H,6H2.
What are the key properties of [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate?
[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate has a molecular weight of 233.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate is sourced from PubChem (CID 87787300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).