4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile

C9H4F2N4O2 — CID 133107364

IUPAC4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile
SMILESN#CCc1c(C#N)cnc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H4F2N4O2/c10-8(11)7-6(1-2-12)5(3-13)4-14-9(7)15(16)17/h4,8H,1H2
InChIKeyXGBIDBLKMAAQLZ-UHFFFAOYSA-N
MW238.15 g/mol
LogP1.87
Rot. Bonds3

About 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile

4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile (PubChem CID 133107364) has the molecular formula C9H4F2N4O2 and a molecular weight of 238.15 g/mol. Its IUPAC name is 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile
PubChem CID133107364
Molecular FormulaC9H4F2N4O2
Molecular Weight238.15 g/mol
Exact Mass238.03
IUPAC Name4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile
SMILESN#CCc1c(C#N)cnc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H4F2N4O2/c10-8(11)7-6(1-2-12)5(3-13)4-14-9(7)15(16)17/h4,8H,1H2
InChIKeyXGBIDBLKMAAQLZ-UHFFFAOYSA-N
XLogP1.87
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.15
LogP ≤ 51.87
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-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
CID 133105093
4-(cyanomethyl)-5-(difluoromethyl)-6-fluoropyridine-3-carbonitrile
CID 134675025
6-bromo-4-(cyanomethyl)-5-(difluoromethyl)pyridine-3-carbonitrile
CID 119010650
2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 130069833
2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553
5-chloro-4-(chloromethyl)-3-(difluoromethyl)-2-nitropyridine
CID 130074733
4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-nitropyridine
CID 118807283
2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile
CID 133099347
2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
CID 118823886
3-(difluoromethyl)-6-fluoro-2-nitropyridine-4-carbonitrile
CID 134686625
5-(difluoromethyl)-6-fluoro-4-nitropyridine-3-carbonitrile
CID 134662387
5-bromo-3-(difluoromethyl)-4-iodo-2-nitropyridine
CID 130068182

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile?
The IUPAC name of 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile (CID 133107364) is 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile.
What is the SMILES notation for 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile?
The canonical SMILES for 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile is N#CCc1c(C#N)cnc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile?
The InChIKey is XGBIDBLKMAAQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N4O2/c10-8(11)7-6(1-2-12)5(3-13)4-14-9(7)15(16)17/h4,8H,1H2.
What are the key properties of 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile?
4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile has a molecular weight of 238.15 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile is sourced from PubChem (CID 133107364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).