4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile

C14H6N4O4S — CID 23932355

IUPAC4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile
SMILESN#Cc1ccc(Sc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H6N4O4S/c15-7-9-1-3-13(11(5-9)17(19)20)23-14-4-2-10(8-16)6-12(14)18(21)22/h1-6H
InChIKeySYOAOGBNFPPRTJ-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.40
Rot. Bonds4

About 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile

4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile (PubChem CID 23932355) has the molecular formula C14H6N4O4S and a molecular weight of 326.29 g/mol. Its IUPAC name is 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile
PubChem CID23932355
Molecular FormulaC14H6N4O4S
Molecular Weight326.29 g/mol
Exact Mass326.01
IUPAC Name4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile
SMILESN#Cc1ccc(Sc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H6N4O4S/c15-7-9-1-3-13(11(5-9)17(19)20)23-14-4-2-10(8-16)6-12(14)18(21)22/h1-6H
InChIKeySYOAOGBNFPPRTJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile?
The IUPAC name of 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile (CID 23932355) is 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile is N#Cc1ccc(Sc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile?
The InChIKey is SYOAOGBNFPPRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N4O4S/c15-7-9-1-3-13(11(5-9)17(19)20)23-14-4-2-10(8-16)6-12(14)18(21)22/h1-6H.
What are the key properties of 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile?
4-(4-cyano-2-nitrophenyl)sulfanyl-3-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 4-(4-cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile is sourced from PubChem (CID 23932355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).