N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide

C12H15NO3 — CID 139785747

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide
SMILESCC(C)(CO)[N+]([O-])=CC1C=CC=CC1=C=O
InChIInChI=1S/C12H15NO3/c1-12(2,9-15)13(16)7-10-5-3-4-6-11(10)8-14/h3-7,10,15H,9H2,1-2H3
InChIKeyAUEYIQRBWZEORW-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.84
Rot. Bonds3

About N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide

N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide (PubChem CID 139785747) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide
PubChem CID139785747
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide
SMILESCC(C)(CO)[N+]([O-])=CC1C=CC=CC1=C=O
InChIInChI=1S/C12H15NO3/c1-12(2,9-15)13(16)7-10-5-3-4-6-11(10)8-14/h3-7,10,15H,9H2,1-2H3
InChIKeyAUEYIQRBWZEORW-UHFFFAOYSA-N
XLogP0.84
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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 N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide (CID 139785747) is N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide is CC(C)(CO)[N+]([O-])=CC1C=CC=CC1=C=O.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide?
The InChIKey is AUEYIQRBWZEORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,9-15)13(16)7-10-5-3-4-6-11(10)8-14/h3-7,10,15H,9H2,1-2H3.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide?
N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide has a molecular weight of 221.26 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide is sourced from PubChem (CID 139785747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).