2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C15H12FN3O2S — CID 2792223

IUPAC2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2c(F)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H12FN3O2S/c1-9-6-10(2)18-15(11(9)7-17)22-8-12-13(16)4-3-5-14(12)19(20)21/h3-6H,8H2,1-2H3
InChIKeyULPDKIDHNWLQJE-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.91
Rot. Bonds4

About 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 2792223) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID2792223
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2c(F)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H12FN3O2S/c1-9-6-10(2)18-15(11(9)7-17)22-8-12-13(16)4-3-5-14(12)19(20)21/h3-6H,8H2,1-2H3
InChIKeyULPDKIDHNWLQJE-UHFFFAOYSA-N
XLogP3.91
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.91
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 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 2792223) is 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2c(F)cccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is ULPDKIDHNWLQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-9-6-10(2)18-15(11(9)7-17)22-8-12-13(16)4-3-5-14(12)19(20)21/h3-6H,8H2,1-2H3.
What are the key properties of 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 2792223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).