N-methylbenzeneamine oxide

C7H9NO — CID 87928145

IUPACN-methylbenzeneamine oxide
SMILESC[NH+]([O-])c1ccccc1
InChIInChI=1S/C7H9NO/c1-8(9)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyGWIDQKWZSRPDQO-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.33
Rot. Bonds1

About N-methylbenzeneamine oxide

N-methylbenzeneamine oxide (PubChem CID 87928145) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is N-methylbenzeneamine oxide.

Molecular Properties

Compound NameN-methylbenzeneamine oxide
PubChem CID87928145
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC NameN-methylbenzeneamine oxide
SMILESC[NH+]([O-])c1ccccc1
InChIInChI=1S/C7H9NO/c1-8(9)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyGWIDQKWZSRPDQO-UHFFFAOYSA-N
XLogP0.33
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-methylbenzeneamine 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-methylbenzeneamine oxide?
The IUPAC name of N-methylbenzeneamine oxide (CID 87928145) is N-methylbenzeneamine oxide.
What is the SMILES notation for N-methylbenzeneamine oxide?
The canonical SMILES for N-methylbenzeneamine oxide is C[NH+]([O-])c1ccccc1.
What is the InChIKey of N-methylbenzeneamine oxide?
The InChIKey is GWIDQKWZSRPDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-8(9)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of N-methylbenzeneamine oxide?
N-methylbenzeneamine oxide has a molecular weight of 123.15 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylbenzeneamine oxide is sourced from PubChem (CID 87928145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).