dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate

C15H10F3NO7 — CID 147351988

IUPACdimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)oc(C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C15H10F3NO7/c1-24-13(20)9-10(14(21)25-2)12(15(16,17)18)26-11(9)7-4-3-5-8(6-7)19(22)23/h3-6H,1-2H3
InChIKeyDFORHPQAOVRVGW-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.45
Rot. Bonds4

About dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate

dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate (PubChem CID 147351988) has the molecular formula C15H10F3NO7 and a molecular weight of 373.24 g/mol. Its IUPAC name is dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate
PubChem CID147351988
Molecular FormulaC15H10F3NO7
Molecular Weight373.24 g/mol
Exact Mass373.04
IUPAC Namedimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)oc(C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C15H10F3NO7/c1-24-13(20)9-10(14(21)25-2)12(15(16,17)18)26-11(9)7-4-3-5-8(6-7)19(22)23/h3-6H,1-2H3
InChIKeyDFORHPQAOVRVGW-UHFFFAOYSA-N
XLogP3.45
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate (CID 147351988) is dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate is COC(=O)c1c(-c2cccc([N+](=O)[O-])c2)oc(C(F)(F)F)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate?
The InChIKey is DFORHPQAOVRVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO7/c1-24-13(20)9-10(14(21)25-2)12(15(16,17)18)26-11(9)7-4-3-5-8(6-7)19(22)23/h3-6H,1-2H3.
What are the key properties of dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate?
dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate has a molecular weight of 373.24 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 147351988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).