3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile

C10H5F3N2O3 — CID 171031506

IUPAC3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc([N+](=O)[O-])cc(C#N)c1C(F)(F)F
InChIInChI=1S/C10H5F3N2O3/c1-5(16)8-3-7(15(17)18)2-6(4-14)9(8)10(11,12)13/h2-3H,1H3
InChIKeyXXEUXANMAGJMBT-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.69
Rot. Bonds2

About 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile

3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile (PubChem CID 171031506) has the molecular formula C10H5F3N2O3 and a molecular weight of 258.15 g/mol. Its IUPAC name is 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile
PubChem CID171031506
Molecular FormulaC10H5F3N2O3
Molecular Weight258.15 g/mol
Exact Mass258.03
IUPAC Name3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc([N+](=O)[O-])cc(C#N)c1C(F)(F)F
InChIInChI=1S/C10H5F3N2O3/c1-5(16)8-3-7(15(17)18)2-6(4-14)9(8)10(11,12)13/h2-3H,1H3
InChIKeyXXEUXANMAGJMBT-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

methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
2-acetyl-6-bromo-4-nitrobenzonitrile
CID 171009606
3-cyano-5-nitro-4-(trifluoromethyl)benzamide
CID 170996247
2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride
CID 170996328
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593
2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
CID 171000342
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033758
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
1-[5-methoxy-3-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171026031
methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile (CID 171031506) is 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile is CC(=O)c1cc([N+](=O)[O-])cc(C#N)c1C(F)(F)F.
What is the InChIKey of 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile?
The InChIKey is XXEUXANMAGJMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O3/c1-5(16)8-3-7(15(17)18)2-6(4-14)9(8)10(11,12)13/h2-3H,1H3.
What are the key properties of 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile?
3-acetyl-5-nitro-2-(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 3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).