3-cyano-5-nitro-4-(trifluoromethyl)benzamide

C9H4F3N3O3 — CID 170996247

IUPAC3-cyano-5-nitro-4-(trifluoromethyl)benzamide
SMILESN#Cc1cc(C(N)=O)cc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H4F3N3O3/c10-9(11,12)7-5(3-13)1-4(8(14)16)2-6(7)15(17)18/h1-2H,(H2,14,16)
InChIKeySDZCEKQQEZLXIW-UHFFFAOYSA-N
MW259.14 g/mol
LogP1.58
Rot. Bonds2

About 3-cyano-5-nitro-4-(trifluoromethyl)benzamide

3-cyano-5-nitro-4-(trifluoromethyl)benzamide (PubChem CID 170996247) has the molecular formula C9H4F3N3O3 and a molecular weight of 259.14 g/mol. Its IUPAC name is 3-cyano-5-nitro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-cyano-5-nitro-4-(trifluoromethyl)benzamide
PubChem CID170996247
Molecular FormulaC9H4F3N3O3
Molecular Weight259.14 g/mol
Exact Mass259.02
IUPAC Name3-cyano-5-nitro-4-(trifluoromethyl)benzamide
SMILESN#Cc1cc(C(N)=O)cc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H4F3N3O3/c10-9(11,12)7-5(3-13)1-4(8(14)16)2-6(7)15(17)18/h1-2H,(H2,14,16)
InChIKeySDZCEKQQEZLXIW-UHFFFAOYSA-N
XLogP1.58
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 51.58
H-Bond Donors ≤ 51
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

4-cyano-3-nitro-5-(trifluoromethyl)benzamide
CID 170995990
3-cyano-4-methoxy-5-nitrobenzamide
CID 171031401
3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile
CID 171031506
3-cyano-5-fluoro-2-(trifluoromethyl)benzamide
CID 171031115
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
4-fluoro-3-methyl-5-nitrobenzamide
CID 118821864
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
3-amino-4,5-dinitrobenzamide
CID 131501988
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde
CID 171014974
N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide
CID 158712617

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-nitro-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-cyano-5-nitro-4-(trifluoromethyl)benzamide (CID 170996247) is 3-cyano-5-nitro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-cyano-5-nitro-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-cyano-5-nitro-4-(trifluoromethyl)benzamide is N#Cc1cc(C(N)=O)cc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 3-cyano-5-nitro-4-(trifluoromethyl)benzamide?
The InChIKey is SDZCEKQQEZLXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O3/c10-9(11,12)7-5(3-13)1-4(8(14)16)2-6(7)15(17)18/h1-2H,(H2,14,16).
What are the key properties of 3-cyano-5-nitro-4-(trifluoromethyl)benzamide?
3-cyano-5-nitro-4-(trifluoromethyl)benzamide has a molecular weight of 259.14 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-nitro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 170996247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).