2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile

C13H8FN3O2S — CID 10541420

IUPAC2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(SCc2ccc([N+](=O)[O-])cc2F)c1
InChIInChI=1S/C13H8FN3O2S/c14-12-6-11(17(18)19)2-1-10(12)8-20-13-5-9(7-15)3-4-16-13/h1-6H,8H2
InChIKeyKMUIERIDYKPABL-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.29
Rot. Bonds4

About 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile

2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile (PubChem CID 10541420) has the molecular formula C13H8FN3O2S and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile
PubChem CID10541420
Molecular FormulaC13H8FN3O2S
Molecular Weight289.29 g/mol
Exact Mass289.03
IUPAC Name2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(SCc2ccc([N+](=O)[O-])cc2F)c1
InChIInChI=1S/C13H8FN3O2S/c14-12-6-11(17(18)19)2-1-10(12)8-20-13-5-9(7-15)3-4-16-13/h1-6H,8H2
InChIKeyKMUIERIDYKPABL-UHFFFAOYSA-N
XLogP3.29
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.29
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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Related Compounds

2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
CID 107778903
3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile
CID 63359181
3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile
CID 63359621
6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304958
methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 103837436
4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
CID 103597594
2-(2-methylbutylsulfanyl)pyridine-4-carbonitrile
CID 103747842
4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile
CID 107668142
4-fluoro-3-[(2-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 115766244
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine
CID 106678511
1-[(2-fluoro-4-nitrophenyl)methyl]triazole
CID 86816515

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile (CID 10541420) is 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile is N#Cc1ccnc(SCc2ccc([N+](=O)[O-])cc2F)c1.
What is the InChIKey of 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile?
The InChIKey is KMUIERIDYKPABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2S/c14-12-6-11(17(18)19)2-1-10(12)8-20-13-5-9(7-15)3-4-16-13/h1-6H,8H2.
What are the key properties of 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile?
2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile has a molecular weight of 289.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile is sourced from PubChem (CID 10541420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).