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

C18H15ClN2O2 — CID 173410339

IUPAC1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine
SMILESO=C=Nc1ccc(C(ON=Cc2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C18H15ClN2O2/c19-16-7-1-13(2-8-16)11-21-23-18(14-3-4-14)15-5-9-17(10-6-15)20-12-22/h1-2,5-11,14,18H,3-4H2
InChIKeyAGFZGKMWZZQOBE-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.81
Rot. Bonds6

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

1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine (PubChem CID 173410339) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine
PubChem CID173410339
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine
SMILESO=C=Nc1ccc(C(ON=Cc2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C18H15ClN2O2/c19-16-7-1-13(2-8-16)11-21-23-18(14-3-4-14)15-5-9-17(10-6-15)20-12-22/h1-2,5-11,14,18H,3-4H2
InChIKeyAGFZGKMWZZQOBE-UHFFFAOYSA-N
XLogP4.81
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 ≤ 54.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine?
The IUPAC name of 1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine (CID 173410339) is 1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine is O=C=Nc1ccc(C(ON=Cc2ccc(Cl)cc2)C2CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine?
The InChIKey is AGFZGKMWZZQOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-16-7-1-13(2-8-16)11-21-23-18(14-3-4-14)15-5-9-17(10-6-15)20-12-22/h1-2,5-11,14,18H,3-4H2.
What are the key properties of 1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine?
1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine has a molecular weight of 326.78 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[cyclopropyl-(4-isocyanatophenyl)methoxy]methanimine is sourced from PubChem (CID 173410339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).