dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate

C15H14F3NO6 — CID 3763440

IUPACdimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3NO6/c1-4-7-14(12(20)24-2,13(21)25-3)10-6-5-9(15(16,17)18)8-11(10)19(22)23/h4-6,8H,1,7H2,2-3H3
InChIKeyXREKOXGWCNYNLG-UHFFFAOYSA-N
MW361.27 g/mol
LogP2.77
Rot. Bonds6

About dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate

dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate (PubChem CID 3763440) has the molecular formula C15H14F3NO6 and a molecular weight of 361.27 g/mol. Its IUPAC name is dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate
PubChem CID3763440
Molecular FormulaC15H14F3NO6
Molecular Weight361.27 g/mol
Exact Mass361.08
IUPAC Namedimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3NO6/c1-4-7-14(12(20)24-2,13(21)25-3)10-6-5-9(15(16,17)18)8-11(10)19(22)23/h4-6,8H,1,7H2,2-3H3
InChIKeyXREKOXGWCNYNLG-UHFFFAOYSA-N
XLogP2.77
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate (CID 3763440) is dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate?
The InChIKey is XREKOXGWCNYNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO6/c1-4-7-14(12(20)24-2,13(21)25-3)10-6-5-9(15(16,17)18)8-11(10)19(22)23/h4-6,8H,1,7H2,2-3H3.
What are the key properties of dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate has a molecular weight of 361.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 3763440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).