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

C8H13NO5 — CID 10703313

IUPAC(Z)-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-WXOLFVLTSA-N
MW203.19 g/mol
LogP0.52
Rot. Bonds4

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

(Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide (PubChem CID 10703313) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide.

Molecular Properties

Compound Name(Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
PubChem CID10703313
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(Z)-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-WXOLFVLTSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The IUPAC name of (Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide (CID 10703313) is (Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide.
What is the SMILES notation for (Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The canonical SMILES for (Z)-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 (Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The InChIKey is STQQRHMRDNFJJL-WXOLFVLTSA-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 (Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
(Z)-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 (Z)-N-(2-hydroperoxypropan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide is sourced from PubChem (CID 10703313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).