4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile

C13H11N3O2S — CID 104713559

IUPAC4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCc2ccsc2)c1
InChIInChI=1S/C13H11N3O2S/c14-8-11-1-2-13(16(17)18)12(7-11)15-5-3-10-4-6-19-9-10/h1-2,4,6-7,9,15H,3,5H2
InChIKeyNSLQFGVTNWARNE-UHFFFAOYSA-N
MW273.32 g/mol
LogP3.18
Rot. Bonds5

About 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile

4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile (PubChem CID 104713559) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile.

Molecular Properties

Compound Name4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile
PubChem CID104713559
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCc2ccsc2)c1
InChIInChI=1S/C13H11N3O2S/c14-8-11-1-2-13(16(17)18)12(7-11)15-5-3-10-4-6-19-9-10/h1-2,4,6-7,9,15H,3,5H2
InChIKeyNSLQFGVTNWARNE-UHFFFAOYSA-N
XLogP3.18
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 83005504
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 104858349
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile?
The IUPAC name of 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile (CID 104713559) is 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile.
What is the SMILES notation for 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile?
The canonical SMILES for 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile is N#Cc1ccc([N+](=O)[O-])c(NCCc2ccsc2)c1.
What is the InChIKey of 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile?
The InChIKey is NSLQFGVTNWARNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-8-11-1-2-13(16(17)18)12(7-11)15-5-3-10-4-6-19-9-10/h1-2,4,6-7,9,15H,3,5H2.
What are the key properties of 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile?
4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile has a molecular weight of 273.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile is sourced from PubChem (CID 104713559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).