1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine

C18H15ClN2O2 — CID 54410528

IUPAC1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine
SMILESO=C=Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C18H15ClN2O2/c19-16-7-5-15(6-8-16)18(14-3-4-14)21-23-11-13-1-9-17(10-2-13)20-12-22/h1-2,5-10,14H,3-4,11H2
InChIKeyVTUOEYUZDJONGF-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.64
Rot. Bonds6

About 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine

1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine (PubChem CID 54410528) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine
PubChem CID54410528
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine
SMILESO=C=Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C18H15ClN2O2/c19-16-7-5-15(6-8-16)18(14-3-4-14)21-23-11-13-1-9-17(10-2-13)20-12-22/h1-2,5-10,14H,3-4,11H2
InChIKeyVTUOEYUZDJONGF-UHFFFAOYSA-N
XLogP4.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine 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 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine?
The IUPAC name of 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine (CID 54410528) is 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine is O=C=Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine?
The InChIKey is VTUOEYUZDJONGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-16-7-5-15(6-8-16)18(14-3-4-14)21-23-11-13-1-9-17(10-2-13)20-12-22/h1-2,5-10,14H,3-4,11H2.
What are the key properties of 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine?
1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine has a molecular weight of 326.78 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine is sourced from PubChem (CID 54410528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).