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

C9H15NO5 — CID 177458914

IUPAC(Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCCC(C)(OO)/[N+]([O-])=C\C=C/C(=O)OC
InChIInChI=1S/C9H15NO5/c1-4-9(2,15-13)10(12)7-5-6-8(11)14-3/h5-7,13H,4H2,1-3H3/b6-5-,10-7+
InChIKeyBARGNNIXQLNQSE-ZZWPSLBBSA-N
MW217.22 g/mol
LogP0.91
Rot. Bonds5

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

(Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide (PubChem CID 177458914) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide.

Molecular Properties

Compound Name(Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
PubChem CID177458914
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide
SMILESCCC(C)(OO)/[N+]([O-])=C\C=C/C(=O)OC
InChIInChI=1S/C9H15NO5/c1-4-9(2,15-13)10(12)7-5-6-8(11)14-3/h5-7,13H,4H2,1-3H3/b6-5-,10-7+
InChIKeyBARGNNIXQLNQSE-ZZWPSLBBSA-N
XLogP0.91
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.91
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'}

Analyze (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The IUPAC name of (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide (CID 177458914) is (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide.
What is the SMILES notation for (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The canonical SMILES for (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide is CCC(C)(OO)/[N+]([O-])=C\C=C/C(=O)OC.
What is the InChIKey of (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
The InChIKey is BARGNNIXQLNQSE-ZZWPSLBBSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-9(2,15-13)10(12)7-5-6-8(11)14-3/h5-7,13H,4H2,1-3H3/b6-5-,10-7+.
What are the key properties of (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide?
(Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide has a molecular weight of 217.22 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-hydroperoxybutan-2-yl)-4-methoxy-4-oxobut-2-en-1-imine oxide is sourced from PubChem (CID 177458914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).