6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

C14H11N3O2S — CID 803826

IUPAC6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H11N3O2S/c1-10-6-7-11(8-15)14(16-10)20-9-12-4-2-3-5-13(12)17(18)19/h2-7H,9H2,1H3
InChIKeyNHEKJVCIFRKFBA-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.46
Rot. Bonds4

About 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 803826) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID803826
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H11N3O2S/c1-10-6-7-11(8-15)14(16-10)20-9-12-4-2-3-5-13(12)17(18)19/h2-7H,9H2,1H3
InChIKeyNHEKJVCIFRKFBA-UHFFFAOYSA-N
XLogP3.46
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.46
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 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 803826) is 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is Cc1ccc(C#N)c(SCc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is NHEKJVCIFRKFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-10-6-7-11(8-15)14(16-10)20-9-12-4-2-3-5-13(12)17(18)19/h2-7H,9H2,1H3.
What are the key properties of 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 285.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 803826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).