2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile

C17H11N3O2S — CID 53486538

IUPAC2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)c([N+](=O)[O-])c1N
InChIInChI=1S/C17H11N3O2S/c18-10-14-12(11-5-2-1-3-6-11)9-13(15-7-4-8-23-15)17(16(14)19)20(21)22/h1-9H,19H2
InChIKeyZNCTUBNNKUBPEA-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.44
Rot. Bonds3

About 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile

2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile (PubChem CID 53486538) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile.

Molecular Properties

Compound Name2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile
PubChem CID53486538
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)c([N+](=O)[O-])c1N
InChIInChI=1S/C17H11N3O2S/c18-10-14-12(11-5-2-1-3-6-11)9-13(15-7-4-8-23-15)17(16(14)19)20(21)22/h1-9H,19H2
InChIKeyZNCTUBNNKUBPEA-UHFFFAOYSA-N
XLogP4.44
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile?
The IUPAC name of 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile (CID 53486538) is 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile.
What is the SMILES notation for 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile?
The canonical SMILES for 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile is N#Cc1c(-c2ccccc2)cc(-c2cccs2)c([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile?
The InChIKey is ZNCTUBNNKUBPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-10-14-12(11-5-2-1-3-6-11)9-13(15-7-4-8-23-15)17(16(14)19)20(21)22/h1-9H,19H2.
What are the key properties of 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile?
2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile has a molecular weight of 321.36 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-6-phenyl-4-thiophen-2-ylbenzonitrile is sourced from PubChem (CID 53486538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).