N-benzyl-2-methoxy-2-oxoethanimine oxide

C10H11NO3 — CID 10921382

IUPACN-benzyl-2-methoxy-2-oxoethanimine oxide
SMILESCOC(=O)/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C10H11NO3/c1-14-10(12)8-11(13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/b11-8-
InChIKeyQCRWWMKODGJVDG-FLIBITNWSA-N
MW193.20 g/mol
LogP0.94
Rot. Bonds3

About N-benzyl-2-methoxy-2-oxoethanimine oxide

N-benzyl-2-methoxy-2-oxoethanimine oxide (PubChem CID 10921382) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is N-benzyl-2-methoxy-2-oxoethanimine oxide.

Molecular Properties

Compound NameN-benzyl-2-methoxy-2-oxoethanimine oxide
PubChem CID10921382
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC NameN-benzyl-2-methoxy-2-oxoethanimine oxide
SMILESCOC(=O)/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C10H11NO3/c1-14-10(12)8-11(13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/b11-8-
InChIKeyQCRWWMKODGJVDG-FLIBITNWSA-N
XLogP0.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.94
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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Related Compounds

Acetic acid, ((1-phenylethyl)imino)-, ethyl ester, (S)-
CID 11469797
Methyl (2E)-[(diphenylmethyl)imino]acetate
CID 12624354
N-benzylethanimine oxide
CID 10012072
N-benzylethanimine oxide
CID 10396978
Acetic acid, 2-[[(1R)-1-phenylethyl]imino]-, ethyl ester
CID 10889034
N-benzylpropan-1-imine oxide
CID 11126595
Acetic acid, [(phenylmethyl)imino]-, ethyl ester
CID 11344516
ethyl (2E)-[(diphenylmethyl)imino]ethanoate
CID 11402900
Methyl (2Z)-{[(1R)-1-phenylethyl]imino}acetate
CID 86598924
N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
CID 59724507
(Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium
CID 88582810
Methyl 2-[(3,4-difluorophenyl)methylimino]acetate
CID 139818736

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methoxy-2-oxoethanimine oxide?
The IUPAC name of N-benzyl-2-methoxy-2-oxoethanimine oxide (CID 10921382) is N-benzyl-2-methoxy-2-oxoethanimine oxide.
What is the SMILES notation for N-benzyl-2-methoxy-2-oxoethanimine oxide?
The canonical SMILES for N-benzyl-2-methoxy-2-oxoethanimine oxide is COC(=O)/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-2-methoxy-2-oxoethanimine oxide?
The InChIKey is QCRWWMKODGJVDG-FLIBITNWSA-N. The full InChI is InChI=1S/C10H11NO3/c1-14-10(12)8-11(13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/b11-8-.
What are the key properties of N-benzyl-2-methoxy-2-oxoethanimine oxide?
N-benzyl-2-methoxy-2-oxoethanimine oxide has a molecular weight of 193.20 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methoxy-2-oxoethanimine oxide is sourced from PubChem (CID 10921382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).