3-nitro-4-pyridin-4-ylsulfanylbenzonitrile

C12H7N3O2S — CID 122134137

IUPAC3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O2S/c13-8-9-1-2-12(11(7-9)15(16)17)18-10-3-5-14-6-4-10/h1-7H
InChIKeyFJXZAQKNHMXCAW-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.01
Rot. Bonds3

About 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile

3-nitro-4-pyridin-4-ylsulfanylbenzonitrile (PubChem CID 122134137) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
PubChem CID122134137
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O2S/c13-8-9-1-2-12(11(7-9)15(16)17)18-10-3-5-14-6-4-10/h1-7H
InChIKeyFJXZAQKNHMXCAW-UHFFFAOYSA-N
XLogP3.01
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
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-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
CID 145339218
3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
CID 133411072
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile
CID 3471707
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883
4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrobenzonitrile
CID 27816725
4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
CID 86702709
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
3-(3,4-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133477815

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile?
The IUPAC name of 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile (CID 122134137) is 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile.
What is the SMILES notation for 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile?
The canonical SMILES for 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile is N#Cc1ccc(Sc2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile?
The InChIKey is FJXZAQKNHMXCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c13-8-9-1-2-12(11(7-9)15(16)17)18-10-3-5-14-6-4-10/h1-7H.
What are the key properties of 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile?
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile has a molecular weight of 257.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyridin-4-ylsulfanylbenzonitrile is sourced from PubChem (CID 122134137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).