3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile

C9H6F2N2O3 — CID 171032334

IUPAC3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile
SMILESCc1ccc(OC(F)F)c([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H6F2N2O3/c1-5-2-3-7(16-9(10)11)8(13(14)15)6(5)4-12/h2-3,9H,1H3
InChIKeyYILOFLUFTVTDTE-UHFFFAOYSA-N
MW228.15 g/mol
LogP2.38
Rot. Bonds3

About 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile

3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile (PubChem CID 171032334) has the molecular formula C9H6F2N2O3 and a molecular weight of 228.15 g/mol. Its IUPAC name is 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile
PubChem CID171032334
Molecular FormulaC9H6F2N2O3
Molecular Weight228.15 g/mol
Exact Mass228.03
IUPAC Name3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile
SMILESCc1ccc(OC(F)F)c([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H6F2N2O3/c1-5-2-3-7(16-9(10)11)8(13(14)15)6(5)4-12/h2-3,9H,1H3
InChIKeyYILOFLUFTVTDTE-UHFFFAOYSA-N
XLogP2.38
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182
2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene
CID 135743532
6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile
CID 171031844
3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
CID 174554770
2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
CID 157238768
1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171006575
1-[6-(difluoromethoxy)-3-iodo-2-nitrophenyl]ethanone
CID 171032198
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
CID 171027355
ethyl 2-amino-4-(difluoromethoxy)-3-nitrobenzoate
CID 171011507
1-[[2-(difluoromethoxy)phenyl]methoxy]-3-methyl-2-nitrobenzene
CID 112828246
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile?
The IUPAC name of 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile (CID 171032334) is 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile.
What is the SMILES notation for 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile?
The canonical SMILES for 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile is Cc1ccc(OC(F)F)c([N+](=O)[O-])c1C#N.
What is the InChIKey of 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile?
The InChIKey is YILOFLUFTVTDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O3/c1-5-2-3-7(16-9(10)11)8(13(14)15)6(5)4-12/h2-3,9H,1H3.
What are the key properties of 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile?
3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile has a molecular weight of 228.15 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile is sourced from PubChem (CID 171032334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).