diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate

C16H16N2O7 — CID 69416847

IUPACdiethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(N)oc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC
InChIInChI=1S/C16H16N2O7/c1-3-23-15(19)11-12(16(20)24-4-2)14(17)25-13(11)9-5-7-10(8-6-9)18(21)22/h5-8H,3-4,17H2,1-2H3
InChIKeyXXEIVHUWKAOLNF-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.79
Rot. Bonds6

About diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate

diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate (PubChem CID 69416847) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate
PubChem CID69416847
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Namediethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(N)oc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC
InChIInChI=1S/C16H16N2O7/c1-3-23-15(19)11-12(16(20)24-4-2)14(17)25-13(11)9-5-7-10(8-6-9)18(21)22/h5-8H,3-4,17H2,1-2H3
InChIKeyXXEIVHUWKAOLNF-UHFFFAOYSA-N
XLogP2.79
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate (CID 69416847) is diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate is CCOC(=O)c1c(N)oc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
The InChIKey is XXEIVHUWKAOLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-3-23-15(19)11-12(16(20)24-4-2)14(17)25-13(11)9-5-7-10(8-6-9)18(21)22/h5-8H,3-4,17H2,1-2H3.
What are the key properties of diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate has a molecular weight of 348.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 69416847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).