2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium

C18H18ClN2O2+ — CID 54549826

IUPAC2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium
SMILESC[N+]#CC(=NOC)c1ccccc1COc1ccc(Cl)cc1C
InChIInChI=1S/C18H18ClN2O2/c1-13-10-15(19)8-9-18(13)23-12-14-6-4-5-7-16(14)17(11-20-2)21-22-3/h4-10H,12H2,1-3H3/q+1
InChIKeyREPXVZZSIMYBLY-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.54
Rot. Bonds5

About 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium

2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium (PubChem CID 54549826) has the molecular formula C18H18ClN2O2+ and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium.

Molecular Properties

Compound Name2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium
PubChem CID54549826
Molecular FormulaC18H18ClN2O2+
Molecular Weight329.81 g/mol
Exact Mass329.11
IUPAC Name2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium
SMILESC[N+]#CC(=NOC)c1ccccc1COc1ccc(Cl)cc1C
InChIInChI=1S/C18H18ClN2O2/c1-13-10-15(19)8-9-18(13)23-12-14-6-4-5-7-16(14)17(11-20-2)21-22-3/h4-10H,12H2,1-3H3/q+1
InChIKeyREPXVZZSIMYBLY-UHFFFAOYSA-N
XLogP4.54
TPSA35.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium 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 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium?
The IUPAC name of 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium (CID 54549826) is 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium.
What is the SMILES notation for 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium?
The canonical SMILES for 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium is C[N+]#CC(=NOC)c1ccccc1COc1ccc(Cl)cc1C.
What is the InChIKey of 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium?
The InChIKey is REPXVZZSIMYBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN2O2/c1-13-10-15(19)8-9-18(13)23-12-14-6-4-5-7-16(14)17(11-20-2)21-22-3/h4-10H,12H2,1-3H3/q+1.
What are the key properties of 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium?
2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium has a molecular weight of 329.81 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium is sourced from PubChem (CID 54549826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).