methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

C11H7F3N2O4 — CID 2775353

IUPACmethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O4/c1-20-10(17)8(5-15)7-3-2-6(11(12,13)14)4-9(7)16(18)19/h2-4,8H,1H3
InChIKeyHDRIGUQRECFCAK-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 2775353) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
PubChem CID2775353
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Namemethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O4/c1-20-10(17)8(5-15)7-3-2-6(11(12,13)14)4-9(7)16(18)19/h2-4,8H,1H3
InChIKeyHDRIGUQRECFCAK-UHFFFAOYSA-N
XLogP2.39
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate (CID 2775353) is methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate is COC(=O)C(C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is HDRIGUQRECFCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c1-20-10(17)8(5-15)7-3-2-6(11(12,13)14)4-9(7)16(18)19/h2-4,8H,1H3.
What are the key properties of methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 288.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 2775353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).