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

C10H5F3N2O4 — CID 134648111

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

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

methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate (PubChem CID 134648111) has the molecular formula C10H5F3N2O4 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
PubChem CID134648111
Molecular FormulaC10H5F3N2O4
Molecular Weight274.15 g/mol
Exact Mass274.02
IUPAC Namemethyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C#N)c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H5F3N2O4/c1-19-9(16)6-3-2-5(4-14)7(10(11,12)13)8(6)15(17)18/h2-3H,1H3
InChIKeyKDEKMDSKIPXKGQ-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

4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
CID 134648102
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482
methyl 2-cyano-3-nitro-4-(trifluoromethoxy)benzoate
CID 134648067
methyl 5-cyano-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133097319
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate
CID 157010640

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate (CID 134648111) is methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(C#N)c(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate?
The InChIKey is KDEKMDSKIPXKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O4/c1-19-9(16)6-3-2-5(4-14)7(10(11,12)13)8(6)15(17)18/h2-3H,1H3.
What are the key properties of methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate?
methyl 4-cyano-2-nitro-3-(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 4-cyano-2-nitro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 134648111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).