N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide

C16H13NO5 — CID 163136423

IUPACN-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide
SMILESCC1=CC(=Cc2ccc(-c3cccc([NH+]([O-])O)c3)o2)C(=O)O1
InChIInChI=1S/C16H13NO5/c1-10-7-12(16(18)21-10)9-14-5-6-15(22-14)11-3-2-4-13(8-11)17(19)20/h2-9,17,19H,1H3
InChIKeyICRSWCSZOQVXEO-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.19
Rot. Bonds3

About N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide

N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide (PubChem CID 163136423) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide
PubChem CID163136423
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC NameN-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide
SMILESCC1=CC(=Cc2ccc(-c3cccc([NH+]([O-])O)c3)o2)C(=O)O1
InChIInChI=1S/C16H13NO5/c1-10-7-12(16(18)21-10)9-14-5-6-15(22-14)11-3-2-4-13(8-11)17(19)20/h2-9,17,19H,1H3
InChIKeyICRSWCSZOQVXEO-UHFFFAOYSA-N
XLogP2.19
TPSA87.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide (CID 163136423) is N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide is CC1=CC(=Cc2ccc(-c3cccc([NH+]([O-])O)c3)o2)C(=O)O1.
What is the InChIKey of N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide?
The InChIKey is ICRSWCSZOQVXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-10-7-12(16(18)21-10)9-14-5-6-15(22-14)11-3-2-4-13(8-11)17(19)20/h2-9,17,19H,1H3.
What are the key properties of N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide?
N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide has a molecular weight of 299.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[5-[(5-methyl-2-oxofuran-3-ylidene)methyl]furan-2-yl]benzeneamine oxide is sourced from PubChem (CID 163136423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).