4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile

C15H13N3O2S — CID 9337390

IUPAC4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile
SMILESCc1nc(Sc2ccccc2[N+](=O)[O-])c(C#N)c(C)c1C
InChIInChI=1S/C15H13N3O2S/c1-9-10(2)12(8-16)15(17-11(9)3)21-14-7-5-4-6-13(14)18(19)20/h4-7H,1-3H3
InChIKeyFMKAIXBXIZGNBQ-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.94
Rot. Bonds3

About 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile

4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile (PubChem CID 9337390) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile
PubChem CID9337390
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile
SMILESCc1nc(Sc2ccccc2[N+](=O)[O-])c(C#N)c(C)c1C
InChIInChI=1S/C15H13N3O2S/c1-9-10(2)12(8-16)15(17-11(9)3)21-14-7-5-4-6-13(14)18(19)20/h4-7H,1-3H3
InChIKeyFMKAIXBXIZGNBQ-UHFFFAOYSA-N
XLogP3.94
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.94
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 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile (CID 9337390) is 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile is Cc1nc(Sc2ccccc2[N+](=O)[O-])c(C#N)c(C)c1C.
What is the InChIKey of 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is FMKAIXBXIZGNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-10(2)12(8-16)15(17-11(9)3)21-14-7-5-4-6-13(14)18(19)20/h4-7H,1-3H3.
What are the key properties of 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile?
4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 299.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-2-(2-nitrophenyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 9337390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).