N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine

C23H24N2O2 — CID 5036161

IUPACN-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H24N2O2/c26-25(27)22-4-2-1-3-19(22)15-24-21-7-5-20(6-8-21)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-8,15-18H,9-14H2/b24-15+
InChIKeyPLKTYAMJMZBFGP-BUVRLJJBSA-N
MW360.46 g/mol
LogP5.81
Rot. Bonds4

About N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine

N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine (PubChem CID 5036161) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine
PubChem CID5036161
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC NameN-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H24N2O2/c26-25(27)22-4-2-1-3-19(22)15-24-21-7-5-20(6-8-21)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-8,15-18H,9-14H2/b24-15+
InChIKeyPLKTYAMJMZBFGP-BUVRLJJBSA-N
XLogP5.81
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine (CID 5036161) is N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine is O=[N+]([O-])c1ccccc1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine?
The InChIKey is PLKTYAMJMZBFGP-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H24N2O2/c26-25(27)22-4-2-1-3-19(22)15-24-21-7-5-20(6-8-21)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-8,15-18H,9-14H2/b24-15+.
What are the key properties of N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine?
N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine has a molecular weight of 360.46 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-1-(2-nitrophenyl)methanimine is sourced from PubChem (CID 5036161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).