1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide

C13H9FN2O3 — CID 88775036

IUPAC1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide
SMILESO=[N+]([O-])c1ccc(C=[N+]([O-])c2ccccc2)c(F)c1
InChIInChI=1S/C13H9FN2O3/c14-13-8-12(16(18)19)7-6-10(13)9-15(17)11-4-2-1-3-5-11/h1-9H
InChIKeyXOWQHXGEABYWGV-UHFFFAOYSA-N
MW260.22 g/mol
LogP2.99
Rot. Bonds3

About 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide

1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide (PubChem CID 88775036) has the molecular formula C13H9FN2O3 and a molecular weight of 260.22 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide
PubChem CID88775036
Molecular FormulaC13H9FN2O3
Molecular Weight260.22 g/mol
Exact Mass260.06
IUPAC Name1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide
SMILESO=[N+]([O-])c1ccc(C=[N+]([O-])c2ccccc2)c(F)c1
InChIInChI=1S/C13H9FN2O3/c14-13-8-12(16(18)19)7-6-10(13)9-15(17)11-4-2-1-3-5-11/h1-9H
InChIKeyXOWQHXGEABYWGV-UHFFFAOYSA-N
XLogP2.99
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.99
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)-N-phenylmethanimine oxide
CID 88774823
1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide
CID 87568273
benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene
CID 158057071
N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide
CID 15829186
1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene
CID 55162414
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
formyl chloride;nitrobenzene;hydrate
CID 158709717

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide (CID 88775036) is 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide is O=[N+]([O-])c1ccc(C=[N+]([O-])c2ccccc2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide?
The InChIKey is XOWQHXGEABYWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3/c14-13-8-12(16(18)19)7-6-10(13)9-15(17)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide?
1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide has a molecular weight of 260.22 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide is sourced from PubChem (CID 88775036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).