N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide

C30H24N4O4 — CID 139057561

IUPACN-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide
SMILESCOc1ccc(/C=[N+](\[O-])c2ccc(C#N)cc2)cc1.COc1ccc(/C=[N+](\[O-])c2ccc(C#N)cc2)cc1
InChIInChI=1S/2C15H12N2O2/c2*1-19-15-8-4-13(5-9-15)11-17(18)14-6-2-12(10-16)3-7-14/h2*2-9,11H,1H3/b2*17-11-
InChIKeyRGEPHJVTBRDNPU-CRJJHAOZSA-N
MW504.55 g/mol
LogP5.66
Rot. Bonds6

About N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide

N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide (PubChem CID 139057561) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide
PubChem CID139057561
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC NameN-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide
SMILESCOc1ccc(/C=[N+](\[O-])c2ccc(C#N)cc2)cc1.COc1ccc(/C=[N+](\[O-])c2ccc(C#N)cc2)cc1
InChIInChI=1S/2C15H12N2O2/c2*1-19-15-8-4-13(5-9-15)11-17(18)14-6-2-12(10-16)3-7-14/h2*2-9,11H,1H3/b2*17-11-
InChIKeyRGEPHJVTBRDNPU-CRJJHAOZSA-N
XLogP5.66
TPSA118.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide?
The IUPAC name of N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide (CID 139057561) is N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide.
What is the SMILES notation for N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide?
The canonical SMILES for N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide is COc1ccc(/C=[N+](\[O-])c2ccc(C#N)cc2)cc1.COc1ccc(/C=[N+](\[O-])c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide?
The InChIKey is RGEPHJVTBRDNPU-CRJJHAOZSA-N. The full InChI is InChI=1S/2C15H12N2O2/c2*1-19-15-8-4-13(5-9-15)11-17(18)14-6-2-12(10-16)3-7-14/h2*2-9,11H,1H3/b2*17-11-.
What are the key properties of N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide?
N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide has a molecular weight of 504.55 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide is sourced from PubChem (CID 139057561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).