4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

C15H13N3O2S — CID 736358

IUPAC4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H13N3O2S/c1-10-7-11(2)17-15(14(10)8-16)21-9-12-3-5-13(6-4-12)18(19)20/h3-7H,9H2,1-2H3
InChIKeyDUEAGAZSJQWTKX-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.77
Rot. Bonds4

About 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 736358) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID736358
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H13N3O2S/c1-10-7-11(2)17-15(14(10)8-16)21-9-12-3-5-13(6-4-12)18(19)20/h3-7H,9H2,1-2H3
InChIKeyDUEAGAZSJQWTKX-UHFFFAOYSA-N
XLogP3.77
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.77
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 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 736358) is 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is DUEAGAZSJQWTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10-7-11(2)17-15(14(10)8-16)21-9-12-3-5-13(6-4-12)18(19)20/h3-7H,9H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 299.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 736358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).