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

C8H5F2N3O3 — CID 134674457

IUPAC5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile
SMILESCOc1nc(C#N)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H5F2N3O3/c1-16-8-6(7(9)10)5(13(14)15)2-4(3-11)12-8/h2,7H,1H3
InChIKeyIBNKCJQPJLSBSB-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.81
Rot. Bonds3

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

5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile (PubChem CID 134674457) has the molecular formula C8H5F2N3O3 and a molecular weight of 229.14 g/mol. Its IUPAC name is 5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile
PubChem CID134674457
Molecular FormulaC8H5F2N3O3
Molecular Weight229.14 g/mol
Exact Mass229.03
IUPAC Name5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile
SMILESCOc1nc(C#N)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H5F2N3O3/c1-16-8-6(7(9)10)5(13(14)15)2-4(3-11)12-8/h2,7H,1H3
InChIKeyIBNKCJQPJLSBSB-UHFFFAOYSA-N
XLogP1.81
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 51.81
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

6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile
CID 133107350
2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid
CID 133098992
3-chloro-4-(difluoromethyl)-2-methoxy-5-nitropyridine
CID 134686343
2-(difluoromethyl)-6-methoxy-5-nitropyridin-3-ol
CID 118843155
2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
CID 118823886
[3-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]methanol
CID 133100033
6-(difluoromethyl)-2-methoxy-4-nitro-3-(trifluoromethyl)pyridine
CID 133099375
methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 133107578
3-(difluoromethyl)-2-methoxy-5-nitro-4-(trifluoromethyl)pyridine
CID 133099445
methyl 3-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carboxylate
CID 133099851
2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid
CID 133099947
4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
CID 118990774

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile?
The IUPAC name of 5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile (CID 134674457) is 5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile.
What is the SMILES notation for 5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile?
The canonical SMILES for 5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile is COc1nc(C#N)cc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile?
The InChIKey is IBNKCJQPJLSBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3O3/c1-16-8-6(7(9)10)5(13(14)15)2-4(3-11)12-8/h2,7H,1H3.
What are the key properties of 5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile?
5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile has a molecular weight of 229.14 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile is sourced from PubChem (CID 134674457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).