N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide

C17H13NO3 — CID 11044133

IUPACN-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide
SMILESCc1ccc(/[N+]([O-])=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C17H13NO3/c1-12-6-8-14(9-7-12)18(20)10-13-11-21-16-5-3-2-4-15(16)17(13)19/h2-11H,1H3/b18-10-
InChIKeyZVCRBWRAOISICO-ZDLGFXPLSA-N
MW279.30 g/mol
LogP3.36
Rot. Bonds2

About N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide

N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide (PubChem CID 11044133) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide.

Molecular Properties

Compound NameN-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide
PubChem CID11044133
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC NameN-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide
SMILESCc1ccc(/[N+]([O-])=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C17H13NO3/c1-12-6-8-14(9-7-12)18(20)10-13-11-21-16-5-3-2-4-15(16)17(13)19/h2-11H,1H3/b18-10-
InChIKeyZVCRBWRAOISICO-ZDLGFXPLSA-N
XLogP3.36
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

N-methyl-1-(4-oxochromen-3-yl)methanimine oxide
CID 1480882
3-[(Z)-2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 16719927
7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 71966385
3-(4-methylphenyl)-1-benzofuran
CID 11160085
3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 54753699
(5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46258225
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108745072
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one
CID 12067592
N,1-bis(4-methylphenyl)methanimine oxide
CID 85439147
4-methyl-N-(4-oxochromen-3-yl)benzamide
CID 155539705
ethane;3-phenylchromen-4-one
CID 90946880
4-[(4-methylphenyl)methoxy]-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 91944841

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide?
The IUPAC name of N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide (CID 11044133) is N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide.
What is the SMILES notation for N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide?
The canonical SMILES for N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide is Cc1ccc(/[N+]([O-])=C/c2coc3ccccc3c2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide?
The InChIKey is ZVCRBWRAOISICO-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H13NO3/c1-12-6-8-14(9-7-12)18(20)10-13-11-21-16-5-3-2-4-15(16)17(13)19/h2-11H,1H3/b18-10-.
What are the key properties of N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide?
N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide has a molecular weight of 279.30 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide is sourced from PubChem (CID 11044133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).