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

C9H15NO3 — CID 5358466

IUPAC(Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCOC(=O)/C=C\C=[N+](/[O-])C(C)(C)C
InChIInChI=1S/C9H15NO3/c1-9(2,3)10(12)7-5-6-8(11)13-4/h5-7H,1-4H3/b6-5-,10-7-
InChIKeyKMNJKDHKHWRKSW-ICZHLNMZSA-N
MW185.22 g/mol
LogP1.10
Rot. Bonds2

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

(Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide (PubChem CID 5358466) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide.

Molecular Properties

Compound Name(Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide
PubChem CID5358466
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCOC(=O)/C=C\C=[N+](/[O-])C(C)(C)C
InChIInChI=1S/C9H15NO3/c1-9(2,3)10(12)7-5-6-8(11)13-4/h5-7H,1-4H3/b6-5-,10-7-
InChIKeyKMNJKDHKHWRKSW-ICZHLNMZSA-N
XLogP1.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide?
The IUPAC name of (Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide (CID 5358466) is (Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide.
What is the SMILES notation for (Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide?
The canonical SMILES for (Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide is COC(=O)/C=C\C=[N+](/[O-])C(C)(C)C.
What is the InChIKey of (Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide?
The InChIKey is KMNJKDHKHWRKSW-ICZHLNMZSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)10(12)7-5-6-8(11)13-4/h5-7H,1-4H3/b6-5-,10-7-.
What are the key properties of (Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide?
(Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide has a molecular weight of 185.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-tert-butyl-4-methoxy-4-oxobut-2-en-1-imine oxide is sourced from PubChem (CID 5358466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).