N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide

C11H14N2O3 — CID 134997986

IUPACN-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide
SMILESCOC(=O)C(C)C/[N+]([O-])=C\c1ccccn1
InChIInChI=1S/C11H14N2O3/c1-9(11(14)16-2)7-13(15)8-10-5-3-4-6-12-10/h3-6,8-9H,7H2,1-2H3/b13-8+
InChIKeyIVRDTMDLRHGHFV-MDWZMJQESA-N
MW222.24 g/mol
LogP0.82
Rot. Bonds4

About N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide

N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide (PubChem CID 134997986) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide.

Molecular Properties

Compound NameN-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide
PubChem CID134997986
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC NameN-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide
SMILESCOC(=O)C(C)C/[N+]([O-])=C\c1ccccn1
InChIInChI=1S/C11H14N2O3/c1-9(11(14)16-2)7-13(15)8-10-5-3-4-6-12-10/h3-6,8-9H,7H2,1-2H3/b13-8+
InChIKeyIVRDTMDLRHGHFV-MDWZMJQESA-N
XLogP0.82
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine 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 N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide?
The IUPAC name of N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide (CID 134997986) is N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide.
What is the SMILES notation for N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide?
The canonical SMILES for N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide is COC(=O)C(C)C/[N+]([O-])=C\c1ccccn1.
What is the InChIKey of N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide?
The InChIKey is IVRDTMDLRHGHFV-MDWZMJQESA-N. The full InChI is InChI=1S/C11H14N2O3/c1-9(11(14)16-2)7-13(15)8-10-5-3-4-6-12-10/h3-6,8-9H,7H2,1-2H3/b13-8+.
What are the key properties of N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide?
N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide has a molecular weight of 222.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2-methyl-3-oxopropyl)-1-pyridin-2-ylmethanimine oxide is sourced from PubChem (CID 134997986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).