methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate

C10H5F3N2O4 — CID 134648102

IUPACmethyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H5F3N2O4/c1-19-9(16)5-2-3-7(10(11,12)13)6(4-14)8(5)15(17)18/h2-3H,1H3
InChIKeyUDAADKXJUQXWSG-UHFFFAOYSA-N
MW274.15 g/mol
LogP2.27
Rot. Bonds2

About methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate

methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate (PubChem CID 134648102) has the molecular formula C10H5F3N2O4 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
PubChem CID134648102
Molecular FormulaC10H5F3N2O4
Molecular Weight274.15 g/mol
Exact Mass274.02
IUPAC Namemethyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H5F3N2O4/c1-19-9(16)5-2-3-7(10(11,12)13)6(4-14)8(5)15(17)18/h2-3H,1H3
InChIKeyUDAADKXJUQXWSG-UHFFFAOYSA-N
XLogP2.27
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.27
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

methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105
methyl 2-cyano-3-nitro-4-(trifluoromethoxy)benzoate
CID 134648067
3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
CID 174554770
methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate
CID 134645533
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232
methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate
CID 157010640
2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
CID 159150897
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate (CID 134648102) is methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate?
The InChIKey is UDAADKXJUQXWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O4/c1-19-9(16)5-2-3-7(10(11,12)13)6(4-14)8(5)15(17)18/h2-3H,1H3.
What are the key properties of methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate?
methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate has a molecular weight of 274.15 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134648102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).