(E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide

C8H13NO5 — CID 15257332

IUPAC(E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCOC(=O)/C=C/C=[N+](\[O-])C(C)(C)OO
InChIInChI=1S/C8H13NO5/c1-8(2,14-12)9(11)6-4-5-7(10)13-3/h4-6,12H,1-3H3/b5-4+,9-6-
InChIKeySTQQRHMRDNFJJL-WEHQGULRSA-N
MW203.19 g/mol
LogP0.52
Rot. Bonds4

About (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide

(E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide (PubChem CID 15257332) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide.

Molecular Properties

Compound Name(E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
PubChem CID15257332
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCOC(=O)/C=C/C=[N+](\[O-])C(C)(C)OO
InChIInChI=1S/C8H13NO5/c1-8(2,14-12)9(11)6-4-5-7(10)13-3/h4-6,12H,1-3H3/b5-4+,9-6-
InChIKeySTQQRHMRDNFJJL-WEHQGULRSA-N
XLogP0.52
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide
CID 5358466
(Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
CID 177444178
dimethyl octa-2,4,6-trienedioate
CID 5250542
(Z)-N-(1-hydroperoxycyclopentyl)-4-methoxy-4-oxobut-2-en-1-imine oxide
CID 10955341
(Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide
CID 10890103
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
CID 160615105
CID 160615105
methyl (E)-4-nitro-4-oxobut-2-enoate
CID 163610899
methyl 3-(ditert-butylamino)prop-2-enoate
CID 551075
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The IUPAC name of (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide (CID 15257332) is (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide.
What is the SMILES notation for (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The canonical SMILES for (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide is COC(=O)/C=C/C=[N+](\[O-])C(C)(C)OO.
What is the InChIKey of (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The InChIKey is STQQRHMRDNFJJL-WEHQGULRSA-N. The full InChI is InChI=1S/C8H13NO5/c1-8(2,14-12)9(11)6-4-5-7(10)13-3/h4-6,12H,1-3H3/b5-4+,9-6-.
What are the key properties of (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
(E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide has a molecular weight of 203.19 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide is sourced from PubChem (CID 15257332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).