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

C11H17NO5 — CID 10890103

IUPAC(Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCOC(=O)/C=C\C=[N+](/[O-])C1(OO)CCCCC1
InChIInChI=1S/C11H17NO5/c1-16-10(13)6-5-9-12(14)11(17-15)7-3-2-4-8-11/h5-6,9,15H,2-4,7-8H2,1H3/b6-5-,12-9-
InChIKeyYELWIYOAKKDRJL-ZGCJARKRSA-N
MW243.26 g/mol
LogP1.45
Rot. Bonds4

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

(Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide (PubChem CID 10890103) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide.

Molecular Properties

Compound Name(Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide
PubChem CID10890103
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCOC(=O)/C=C\C=[N+](/[O-])C1(OO)CCCCC1
InChIInChI=1S/C11H17NO5/c1-16-10(13)6-5-9-12(14)11(17-15)7-3-2-4-8-11/h5-6,9,15H,2-4,7-8H2,1H3/b6-5-,12-9-
InChIKeyYELWIYOAKKDRJL-ZGCJARKRSA-N
XLogP1.45
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.45
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-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The IUPAC name of (Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide (CID 10890103) is (Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide.
What is the SMILES notation for (Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The canonical SMILES for (Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide is COC(=O)/C=C\C=[N+](/[O-])C1(OO)CCCCC1.
What is the InChIKey of (Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The InChIKey is YELWIYOAKKDRJL-ZGCJARKRSA-N. The full InChI is InChI=1S/C11H17NO5/c1-16-10(13)6-5-9-12(14)11(17-15)7-3-2-4-8-11/h5-6,9,15H,2-4,7-8H2,1H3/b6-5-,12-9-.
What are the key properties of (Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
(Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide has a molecular weight of 243.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1-hydroperoxycyclohexyl)-4-methoxy-4-oxobut-2-en-1-imine oxide is sourced from PubChem (CID 10890103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).