N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide

C13H9N3O5 — CID 15829186

IUPACN-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide
SMILESO=[N+]([O-])c1ccc(/C=[N+](\[O-])c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H9N3O5/c17-14(12-2-1-3-13(8-12)16(20)21)9-10-4-6-11(7-5-10)15(18)19/h1-9H/b14-9-
InChIKeyHYNQNQKFVULKFF-ZROIWOOFSA-N
MW287.23 g/mol
LogP2.76
Rot. Bonds4

About N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide

N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide (PubChem CID 15829186) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide
PubChem CID15829186
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC NameN-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide
SMILESO=[N+]([O-])c1ccc(/C=[N+](\[O-])c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H9N3O5/c17-14(12-2-1-3-13(8-12)16(20)21)9-10-4-6-11(7-5-10)15(18)19/h1-9H/b14-9-
InChIKeyHYNQNQKFVULKFF-ZROIWOOFSA-N
XLogP2.76
TPSA112.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-hydroxy-1-(3-nitrophenyl)methanimine oxide
CID 12527293
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
CID 174796132
CID 174796132
CID 175409039
CID 175409039
N-(3-chlorophenyl)-1-phenylmethanimine oxide
CID 12672716
1-(4-carboxyphenyl)-N-phenylmethanimine oxide
CID 118506239
1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide
CID 88775036
(E)-3-(3-nitrophenyl)-2-(4-nitrophenyl)prop-2-enamide
CID 5373272
1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
CID 154099704
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide?
The IUPAC name of N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide (CID 15829186) is N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide.
What is the SMILES notation for N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide?
The canonical SMILES for N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide is O=[N+]([O-])c1ccc(/C=[N+](\[O-])c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide?
The InChIKey is HYNQNQKFVULKFF-ZROIWOOFSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-14(12-2-1-3-13(8-12)16(20)21)9-10-4-6-11(7-5-10)15(18)19/h1-9H/b14-9-.
What are the key properties of N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide?
N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide has a molecular weight of 287.23 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide is sourced from PubChem (CID 15829186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).