2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile

C14H6N4O4S — CID 629803

IUPAC2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H6N4O4S/c15-7-9-5-11(17(19)20)1-3-13(9)23-14-4-2-12(18(21)22)6-10(14)8-16/h1-6H
InChIKeyKECFVFYQNDZHKT-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.40
Rot. Bonds4

About 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile

2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile (PubChem CID 629803) has the molecular formula C14H6N4O4S and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile
PubChem CID629803
Molecular FormulaC14H6N4O4S
Molecular Weight326.29 g/mol
Exact Mass326.01
IUPAC Name2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H6N4O4S/c15-7-9-5-11(17(19)20)1-3-13(9)23-14-4-2-12(18(21)22)6-10(14)8-16/h1-6H
InChIKeyKECFVFYQNDZHKT-UHFFFAOYSA-N
XLogP3.40
TPSA133.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile?
The IUPAC name of 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile (CID 629803) is 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile?
The InChIKey is KECFVFYQNDZHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N4O4S/c15-7-9-5-11(17(19)20)1-3-13(9)23-14-4-2-12(18(21)22)6-10(14)8-16/h1-6H.
What are the key properties of 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile?
2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile has a molecular weight of 326.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-nitrophenyl)sulfanyl-5-nitrobenzonitrile is sourced from PubChem (CID 629803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).