[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate

C15H12N2O7 — CID 2185288

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccco1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O7/c18-12(10-3-5-11(6-4-10)17(21)22)9-24-14(19)8-16-15(20)13-2-1-7-23-13/h1-7H,8-9H2,(H,16,20)
InChIKeyXEHHJKGFLUHKLP-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.34
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate

[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate (PubChem CID 2185288) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
PubChem CID2185288
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccco1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O7/c18-12(10-3-5-11(6-4-10)17(21)22)9-24-14(19)8-16-15(20)13-2-1-7-23-13/h1-7H,8-9H2,(H,16,20)
InChIKeyXEHHJKGFLUHKLP-UHFFFAOYSA-N
XLogP1.34
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
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'}

Analyze [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate (CID 2185288) is [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate is O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
The InChIKey is XEHHJKGFLUHKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c18-12(10-3-5-11(6-4-10)17(21)22)9-24-14(19)8-16-15(20)13-2-1-7-23-13/h1-7H,8-9H2,(H,16,20).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate has a molecular weight of 332.27 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate is sourced from PubChem (CID 2185288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).