6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile

C9H4F2N4O2 — CID 133107350

IUPAC6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile
SMILESN#CCc1nc(C#N)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H4F2N4O2/c10-9(11)8-6(1-2-12)14-5(4-13)3-7(8)15(16)17/h3,9H,1H2
InChIKeyKSZQXRATJQFHNK-UHFFFAOYSA-N
MW238.15 g/mol
LogP1.87
Rot. Bonds3

About 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile

6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile (PubChem CID 133107350) has the molecular formula C9H4F2N4O2 and a molecular weight of 238.15 g/mol. Its IUPAC name is 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile
PubChem CID133107350
Molecular FormulaC9H4F2N4O2
Molecular Weight238.15 g/mol
Exact Mass238.03
IUPAC Name6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile
SMILESN#CCc1nc(C#N)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H4F2N4O2/c10-9(11)8-6(1-2-12)14-5(4-13)3-7(8)15(16)17/h3,9H,1H2
InChIKeyKSZQXRATJQFHNK-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

5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile
CID 134674457
2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile
CID 133099364
2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
CID 130106921
2-[6-(difluoromethyl)-5-methoxy-3-nitro-2-pyridinyl]acetonitrile
CID 118848485
2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile
CID 130106916
6-chloro-2-(chloromethyl)-3-(difluoromethyl)-4-nitropyridine
CID 130074723
2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133096243
[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]methanol
CID 130069859
2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 130074768
2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553
2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile
CID 118823788
2-[5-bromo-6-(difluoromethyl)-4-nitro-2-pyridinyl]acetonitrile
CID 130069828

Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile (CID 133107350) is 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile is N#CCc1nc(C#N)cc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile?
The InChIKey is KSZQXRATJQFHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N4O2/c10-9(11)8-6(1-2-12)14-5(4-13)3-7(8)15(16)17/h3,9H,1H2.
What are the key properties of 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile?
6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-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 6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile is sourced from PubChem (CID 133107350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).