N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide

C17H17NO3 — CID 10423955

IUPACN-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide
SMILESCOC(=O)/C=C/[N+]([O-])(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-21-17(19)12-13-18(20,16-10-6-3-7-11-16)14-15-8-4-2-5-9-15/h2-13H,14H2,1H3/b13-12+
InChIKeyQHVAHBWRORRLKX-OUKQBFOZSA-N
MW283.33 g/mol
LogP3.38
Rot. Bonds5

About N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide

N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide (PubChem CID 10423955) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide.

Molecular Properties

Compound NameN-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide
PubChem CID10423955
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC NameN-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide
SMILESCOC(=O)/C=C/[N+]([O-])(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-21-17(19)12-13-18(20,16-10-6-3-7-11-16)14-15-8-4-2-5-9-15/h2-13H,14H2,1H3/b13-12+
InChIKeyQHVAHBWRORRLKX-OUKQBFOZSA-N
XLogP3.38
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide?
The IUPAC name of N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide (CID 10423955) is N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide.
What is the SMILES notation for N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide?
The canonical SMILES for N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide is COC(=O)/C=C/[N+]([O-])(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide?
The InChIKey is QHVAHBWRORRLKX-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-17(19)12-13-18(20,16-10-6-3-7-11-16)14-15-8-4-2-5-9-15/h2-13H,14H2,1H3/b13-12+.
What are the key properties of N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide?
N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide has a molecular weight of 283.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-3-methoxy-3-oxoprop-1-enyl]benzeneamine oxide is sourced from PubChem (CID 10423955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).