(Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide

C14H17NO5 — CID 177444178

IUPAC(Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCOC(=O)/C=C\C=[N+](/[O-])C(C)(Cc1ccccc1)OO
InChIInChI=1S/C14H17NO5/c1-14(20-18,11-12-7-4-3-5-8-12)15(17)10-6-9-13(16)19-2/h3-10,18H,11H2,1-2H3/b9-6-,15-10-
InChIKeyDWKJZEIUCOFAAR-IAGWCDOLSA-N
MW279.29 g/mol
LogP1.75
Rot. Bonds6

About (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide

(Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide (PubChem CID 177444178) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide.

Molecular Properties

Compound Name(Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
PubChem CID177444178
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCOC(=O)/C=C\C=[N+](/[O-])C(C)(Cc1ccccc1)OO
InChIInChI=1S/C14H17NO5/c1-14(20-18,11-12-7-4-3-5-8-12)15(17)10-6-9-13(16)19-2/h3-10,18H,11H2,1-2H3/b9-6-,15-10-
InChIKeyDWKJZEIUCOFAAR-IAGWCDOLSA-N
XLogP1.75
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.75
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

(E)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
CID 15257332
(Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide
CID 5358466
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl (E)-4-(benzylamino)-4-methylpent-2-enoate
CID 15360341
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate
CID 132551860

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The IUPAC name of (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide (CID 177444178) is (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide.
What is the SMILES notation for (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The canonical SMILES for (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide is COC(=O)/C=C\C=[N+](/[O-])C(C)(Cc1ccccc1)OO.
What is the InChIKey of (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The InChIKey is DWKJZEIUCOFAAR-IAGWCDOLSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(20-18,11-12-7-4-3-5-8-12)15(17)10-6-9-13(16)19-2/h3-10,18H,11H2,1-2H3/b9-6-,15-10-.
What are the key properties of (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
(Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide has a molecular weight of 279.29 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-hydroperoxy-1-phenylpropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide is sourced from PubChem (CID 177444178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).