2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile

C10H5F3N2O3 — CID 170996042

IUPAC2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1c([N+](=O)[O-])ccc(C(F)(F)F)c1C#N
InChIInChI=1S/C10H5F3N2O3/c1-5(16)9-6(4-14)7(10(11,12)13)2-3-8(9)15(17)18/h2-3H,1H3
InChIKeyWFLURKADICMCLK-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.69
Rot. Bonds2

About 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile

2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile (PubChem CID 170996042) has the molecular formula C10H5F3N2O3 and a molecular weight of 258.15 g/mol. Its IUPAC name is 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
PubChem CID170996042
Molecular FormulaC10H5F3N2O3
Molecular Weight258.15 g/mol
Exact Mass258.03
IUPAC Name2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1c([N+](=O)[O-])ccc(C(F)(F)F)c1C#N
InChIInChI=1S/C10H5F3N2O3/c1-5(16)9-6(4-14)7(10(11,12)13)2-3-8(9)15(17)18/h2-3H,1H3
InChIKeyWFLURKADICMCLK-UHFFFAOYSA-N
XLogP2.69
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.69
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

1-[2-bromo-6-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171003034
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
2-(bromomethyl)-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171024635
3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
CID 174554770
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
CID 134648102
2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile
CID 23515039
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 131614862
2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031244
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile (CID 170996042) is 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile is CC(=O)c1c([N+](=O)[O-])ccc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile?
The InChIKey is WFLURKADICMCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O3/c1-5(16)9-6(4-14)7(10(11,12)13)2-3-8(9)15(17)18/h2-3H,1H3.
What are the key properties of 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile?
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile has a molecular weight of 258.15 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170996042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).