4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile

C13H8N2O3S — CID 91878194

IUPAC4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc([N+](=O)[O-])c(O)c2)cc1
InChIInChI=1S/C13H8N2O3S/c14-8-9-1-3-10(4-2-9)19-11-5-6-12(15(17)18)13(16)7-11/h1-7,16H
InChIKeyOPOVIFDHNOXKPI-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.32
Rot. Bonds3

About 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile

4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile (PubChem CID 91878194) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile
PubChem CID91878194
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc([N+](=O)[O-])c(O)c2)cc1
InChIInChI=1S/C13H8N2O3S/c14-8-9-1-3-10(4-2-9)19-11-5-6-12(15(17)18)13(16)7-11/h1-7,16H
InChIKeyOPOVIFDHNOXKPI-UHFFFAOYSA-N
XLogP3.32
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.32
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

5-(4-iodophenyl)sulfanyl-2-nitrophenol
CID 91877745
2-nitro-5-pyridin-4-ylsulfanylphenol
CID 137484908
3-(3,4-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133477815
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
4-(4-iodophenyl)sulfanyl-2-nitrophenol
CID 91879536
5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol
CID 139639931
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
3-amino-4-nitrobenzonitrile
CID 11491982
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
CID 11011052
5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501636
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile?
The IUPAC name of 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile (CID 91878194) is 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc([N+](=O)[O-])c(O)c2)cc1.
What is the InChIKey of 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile?
The InChIKey is OPOVIFDHNOXKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c14-8-9-1-3-10(4-2-9)19-11-5-6-12(15(17)18)13(16)7-11/h1-7,16H.
What are the key properties of 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile?
4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile has a molecular weight of 272.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 91878194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).