N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C25H15N3O5 — CID 3341531

IUPACN-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3nc(-c4cccc5ccccc45)oc3c1)OCO2
InChIInChI=1S/C25H15N3O5/c29-28(30)21-12-24-23(31-14-32-24)10-16(21)13-26-17-8-9-20-22(11-17)33-25(27-20)19-7-3-5-15-4-1-2-6-18(15)19/h1-13H,14H2/b26-13+
InChIKeyIRJGXQLCAVFZAX-LGJNPRDNSA-N
MW437.41 g/mol
LogP6.04
Rot. Bonds4

About N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 3341531) has the molecular formula C25H15N3O5 and a molecular weight of 437.41 g/mol. Its IUPAC name is N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID3341531
Molecular FormulaC25H15N3O5
Molecular Weight437.41 g/mol
Exact Mass437.10
IUPAC NameN-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3nc(-c4cccc5ccccc45)oc3c1)OCO2
InChIInChI=1S/C25H15N3O5/c29-28(30)21-12-24-23(31-14-32-24)10-16(21)13-26-17-8-9-20-22(11-17)33-25(27-20)19-7-3-5-15-4-1-2-6-18(15)19/h1-13H,14H2/b26-13+
InChIKeyIRJGXQLCAVFZAX-LGJNPRDNSA-N
XLogP6.04
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 3341531) is N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3nc(-c4cccc5ccccc45)oc3c1)OCO2.
What is the InChIKey of N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is IRJGXQLCAVFZAX-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H15N3O5/c29-28(30)21-12-24-23(31-14-32-24)10-16(21)13-26-17-8-9-20-22(11-17)33-25(27-20)19-7-3-5-15-4-1-2-6-18(15)19/h1-13H,14H2/b26-13+.
What are the key properties of N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 437.41 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 3341531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).