N-benzyl-2-ethoxy-2-oxoethanimine oxide

C11H13NO3 — CID 10856671

IUPACN-benzyl-2-ethoxy-2-oxoethanimine oxide
SMILESCCOC(=O)/C=[N+](/[O-])Cc1ccccc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(13)9-12(14)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b12-9+
InChIKeyLUIFASRTURFBAI-FMIVXFBMSA-N
MW207.23 g/mol
LogP1.33
Rot. Bonds4

About N-benzyl-2-ethoxy-2-oxoethanimine oxide

N-benzyl-2-ethoxy-2-oxoethanimine oxide (PubChem CID 10856671) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is N-benzyl-2-ethoxy-2-oxoethanimine oxide.

Molecular Properties

Compound NameN-benzyl-2-ethoxy-2-oxoethanimine oxide
PubChem CID10856671
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC NameN-benzyl-2-ethoxy-2-oxoethanimine oxide
SMILESCCOC(=O)/C=[N+](/[O-])Cc1ccccc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(13)9-12(14)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b12-9+
InChIKeyLUIFASRTURFBAI-FMIVXFBMSA-N
XLogP1.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.33
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
ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
CID 24809216
Methyl (2E)-[(diphenylmethyl)imino]acetate
CID 12624354
3,3,3-Trifluoro-2-(1-phenyl-ethylimino)-propionic acid ethyl ester
CID 10945611
N-(2-ethoxy-2-oxoethyl)-1-phenylmethanimine oxide
CID 6111601
N-benzyl-2-methoxy-2-oxoethanimine oxide
CID 10921382
Acetic acid, 2-[[(1R)-1-phenylethyl]imino]-, ethyl ester
CID 10889034
Butyl 2-benzhydryliminoacetate
CID 10935313
(3S)-4-oxido-3-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one
CID 11095432
Acetic acid, [(phenylmethyl)imino]-, ethyl ester
CID 11344516
ethyl (2E)-[(diphenylmethyl)imino]ethanoate
CID 11402900
N-benzyl-2,2-diethoxyethanimine
CID 13977689

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-ethoxy-2-oxoethanimine oxide?
The IUPAC name of N-benzyl-2-ethoxy-2-oxoethanimine oxide (CID 10856671) is N-benzyl-2-ethoxy-2-oxoethanimine oxide.
What is the SMILES notation for N-benzyl-2-ethoxy-2-oxoethanimine oxide?
The canonical SMILES for N-benzyl-2-ethoxy-2-oxoethanimine oxide is CCOC(=O)/C=[N+](/[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-2-ethoxy-2-oxoethanimine oxide?
The InChIKey is LUIFASRTURFBAI-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-15-11(13)9-12(14)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b12-9+.
What are the key properties of N-benzyl-2-ethoxy-2-oxoethanimine oxide?
N-benzyl-2-ethoxy-2-oxoethanimine oxide has a molecular weight of 207.23 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-ethoxy-2-oxoethanimine oxide is sourced from PubChem (CID 10856671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).