4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile

C8H5F2N3O3 — CID 134672422

IUPAC4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile
SMILESCOc1cnc(C#N)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H5F2N3O3/c1-16-5-3-12-4(2-11)7(13(14)15)6(5)8(9)10/h3,8H,1H3
InChIKeyBRBYGBGWWNDBMZ-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.81
Rot. Bonds3

About 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile

4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile (PubChem CID 134672422) has the molecular formula C8H5F2N3O3 and a molecular weight of 229.14 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile
PubChem CID134672422
Molecular FormulaC8H5F2N3O3
Molecular Weight229.14 g/mol
Exact Mass229.03
IUPAC Name4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile
SMILESCOc1cnc(C#N)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H5F2N3O3/c1-16-5-3-12-4(2-11)7(13(14)15)6(5)8(9)10/h3,8H,1H3
InChIKeyBRBYGBGWWNDBMZ-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

2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetonitrile
CID 118843223
2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile
CID 133099347
5-(difluoromethyl)-6-fluoro-4-nitropyridine-3-carbonitrile
CID 134662387
5-methoxy-4-nitropyridine-3-carbonitrile
CID 130938715
4-(difluoromethyl)-5-methoxy-3-nitro-1H-pyridin-2-one
CID 118823181
5-(difluoromethyl)-6-methoxy-4-nitropyridin-3-amine
CID 130105870
2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
CID 119013916
methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134664036
3-(difluoromethyl)-5-iodo-4-methoxypyridine-2-carbonitrile
CID 118992378
4-(difluoromethyl)-6-methyl-5-nitropyridin-3-amine
CID 130106268
2-(difluoromethyl)-5-methoxy-4-nitropyridine-3-carboxylic acid
CID 118831830
3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
CID 130078592

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile?
The IUPAC name of 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile (CID 134672422) is 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile is COc1cnc(C#N)c([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile?
The InChIKey is BRBYGBGWWNDBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3O3/c1-16-5-3-12-4(2-11)7(13(14)15)6(5)8(9)10/h3,8H,1H3.
What are the key properties of 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile?
4-(difluoromethyl)-5-methoxy-3-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 4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 134672422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).