N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide

C16H17NO3 — CID 11500019

IUPACN-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide
SMILESCOc1cccc(/C=[N+](\[O-])Cc2ccccc2)c1OC
InChIInChI=1S/C16H17NO3/c1-19-15-10-6-9-14(16(15)20-2)12-17(18)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/b17-12-
InChIKeyHZAJAPQWFFFPEY-ATVHPVEESA-N
MW271.32 g/mol
LogP2.83
Rot. Bonds5

About N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide

N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide (PubChem CID 11500019) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide
PubChem CID11500019
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC NameN-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide
SMILESCOc1cccc(/C=[N+](\[O-])Cc2ccccc2)c1OC
InChIInChI=1S/C16H17NO3/c1-19-15-10-6-9-14(16(15)20-2)12-17(18)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/b17-12-
InChIKeyHZAJAPQWFFFPEY-ATVHPVEESA-N
XLogP2.83
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide?
The IUPAC name of N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide (CID 11500019) is N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide.
What is the SMILES notation for N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide?
The canonical SMILES for N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide is COc1cccc(/C=[N+](\[O-])Cc2ccccc2)c1OC.
What is the InChIKey of N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide?
The InChIKey is HZAJAPQWFFFPEY-ATVHPVEESA-N. The full InChI is InChI=1S/C16H17NO3/c1-19-15-10-6-9-14(16(15)20-2)12-17(18)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/b17-12-.
What are the key properties of N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide?
N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide has a molecular weight of 271.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2,3-dimethoxyphenyl)methanimine oxide is sourced from PubChem (CID 11500019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).