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

C13H11N3O2S — CID 39772802

IUPAC3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O2S/c14-9-10-3-4-12(13(8-10)16(17)18)15-6-5-11-2-1-7-19-11/h1-4,7-8,15H,5-6H2
InChIKeyNADNMQFLBNMXHG-UHFFFAOYSA-N
MW273.32 g/mol
LogP3.18
Rot. Bonds5

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

3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile (PubChem CID 39772802) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
PubChem CID39772802
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O2S/c14-9-10-3-4-12(13(8-10)16(17)18)15-6-5-11-2-1-7-19-11/h1-4,7-8,15H,5-6H2
InChIKeyNADNMQFLBNMXHG-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

N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 103591460
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 133289758
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile (CID 39772802) is 3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile is N#Cc1ccc(NCCc2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile?
The InChIKey is NADNMQFLBNMXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-9-10-3-4-12(13(8-10)16(17)18)15-6-5-11-2-1-7-19-11/h1-4,7-8,15H,5-6H2.
What are the key properties of 3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile?
3-nitro-4-(2-thiophen-2-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 3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile is sourced from PubChem (CID 39772802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).