1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide

C13H11N3O4 — CID 88773680

IUPAC1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)[NH+]([O-])Cc1ccncc1
InChIInChI=1S/C13H11N3O4/c17-13(11-1-3-12(4-2-11)16(19)20)15(18)9-10-5-7-14-8-6-10/h1-8,15H,9H2
InChIKeyABAPXILLIRLZAA-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.71
Rot. Bonds4

About 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide

1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide (PubChem CID 88773680) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
PubChem CID88773680
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)[NH+]([O-])Cc1ccncc1
InChIInChI=1S/C13H11N3O4/c17-13(11-1-3-12(4-2-11)16(19)20)15(18)9-10-5-7-14-8-6-10/h1-8,15H,9H2
InChIKeyABAPXILLIRLZAA-UHFFFAOYSA-N
XLogP0.71
TPSA100.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
CID 88773431
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
4-nitropyridine;hydrate
CID 132647818
1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione
CID 155801921
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)
CID 139176745
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
CID 9003026
4-chloro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 81225012

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
The IUPAC name of 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide (CID 88773680) is 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide.
What is the SMILES notation for 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
The canonical SMILES for 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide is O=C(c1ccc([N+](=O)[O-])cc1)[NH+]([O-])Cc1ccncc1.
What is the InChIKey of 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
The InChIKey is ABAPXILLIRLZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-13(11-1-3-12(4-2-11)16(19)20)15(18)9-10-5-7-14-8-6-10/h1-8,15H,9H2.
What are the key properties of 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide has a molecular weight of 273.25 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide is sourced from PubChem (CID 88773680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).