dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate

C13H12F3NO6 — CID 3842161

IUPACdimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3NO6/c1-12(10(18)22-2,11(19)23-3)8-5-4-7(13(14,15)16)6-9(8)17(20)21/h4-6H,1-3H3
InChIKeyZAQRNZJJAFYHPJ-UHFFFAOYSA-N
MW335.23 g/mol
LogP2.22
Rot. Bonds4

About dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate

dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate (PubChem CID 3842161) has the molecular formula C13H12F3NO6 and a molecular weight of 335.23 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
PubChem CID3842161
Molecular FormulaC13H12F3NO6
Molecular Weight335.23 g/mol
Exact Mass335.06
IUPAC Namedimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3NO6/c1-12(10(18)22-2,11(19)23-3)8-5-4-7(13(14,15)16)6-9(8)17(20)21/h4-6H,1-3H3
InChIKeyZAQRNZJJAFYHPJ-UHFFFAOYSA-N
XLogP2.22
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate (CID 3842161) is dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate is COC(=O)C(C)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate?
The InChIKey is ZAQRNZJJAFYHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO6/c1-12(10(18)22-2,11(19)23-3)8-5-4-7(13(14,15)16)6-9(8)17(20)21/h4-6H,1-3H3.
What are the key properties of dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate?
dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate has a molecular weight of 335.23 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate is sourced from PubChem (CID 3842161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).