3-(3-nitroanilino)-4-phenyl-2H-furan-5-one

C16H12N2O4 — CID 56642273

IUPAC3-(3-nitroanilino)-4-phenyl-2H-furan-5-one
SMILESO=C1OCC(Nc2cccc([N+](=O)[O-])c2)=C1c1ccccc1
InChIInChI=1S/C16H12N2O4/c19-16-15(11-5-2-1-3-6-11)14(10-22-16)17-12-7-4-8-13(9-12)18(20)21/h1-9,17H,10H2
InChIKeyXFSTUPZBHVSPAZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.97
Rot. Bonds4

About 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one

3-(3-nitroanilino)-4-phenyl-2H-furan-5-one (PubChem CID 56642273) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(3-nitroanilino)-4-phenyl-2H-furan-5-one
PubChem CID56642273
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name3-(3-nitroanilino)-4-phenyl-2H-furan-5-one
SMILESO=C1OCC(Nc2cccc([N+](=O)[O-])c2)=C1c1ccccc1
InChIInChI=1S/C16H12N2O4/c19-16-15(11-5-2-1-3-6-11)14(10-22-16)17-12-7-4-8-13(9-12)18(20)21/h1-9,17H,10H2
InChIKeyXFSTUPZBHVSPAZ-UHFFFAOYSA-N
XLogP2.97
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one?
The IUPAC name of 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one (CID 56642273) is 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one.
What is the SMILES notation for 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one?
The canonical SMILES for 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one is O=C1OCC(Nc2cccc([N+](=O)[O-])c2)=C1c1ccccc1.
What is the InChIKey of 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one?
The InChIKey is XFSTUPZBHVSPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-16-15(11-5-2-1-3-6-11)14(10-22-16)17-12-7-4-8-13(9-12)18(20)21/h1-9,17H,10H2.
What are the key properties of 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one?
3-(3-nitroanilino)-4-phenyl-2H-furan-5-one has a molecular weight of 296.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitroanilino)-4-phenyl-2H-furan-5-one is sourced from PubChem (CID 56642273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).