5-nitro-2-phenylsulfanylpyridine-3-carbonitrile

C12H7N3O2S — CID 900115

IUPAC5-nitro-2-phenylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1Sc1ccccc1
InChIInChI=1S/C12H7N3O2S/c13-7-9-6-10(15(16)17)8-14-12(9)18-11-4-2-1-3-5-11/h1-6,8H
InChIKeyLCLBNGMIUNEUJG-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.01
Rot. Bonds3

About 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile

5-nitro-2-phenylsulfanylpyridine-3-carbonitrile (PubChem CID 900115) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-2-phenylsulfanylpyridine-3-carbonitrile
PubChem CID900115
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name5-nitro-2-phenylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1Sc1ccccc1
InChIInChI=1S/C12H7N3O2S/c13-7-9-6-10(15(16)17)8-14-12(9)18-11-4-2-1-3-5-11/h1-6,8H
InChIKeyLCLBNGMIUNEUJG-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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile (CID 900115) is 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1Sc1ccccc1.
What is the InChIKey of 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile?
The InChIKey is LCLBNGMIUNEUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c13-7-9-6-10(15(16)17)8-14-12(9)18-11-4-2-1-3-5-11/h1-6,8H.
What are the key properties of 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile?
5-nitro-2-phenylsulfanylpyridine-3-carbonitrile 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 5-nitro-2-phenylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 900115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).