N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide

C10H9BrFNO3 — CID 59724507

IUPACN-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
SMILESCOC(=O)/C=[N+](\[O-])Cc1cccc(Br)c1F
InChIInChI=1S/C10H9BrFNO3/c1-16-9(14)6-13(15)5-7-3-2-4-8(11)10(7)12/h2-4,6H,5H2,1H3/b13-6-
InChIKeyNROMKCPXNDMFLX-MLPAPPSSSA-N
MW290.09 g/mol
LogP1.84
Rot. Bonds3

About N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide

N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide (PubChem CID 59724507) has the molecular formula C10H9BrFNO3 and a molecular weight of 290.09 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
PubChem CID59724507
Molecular FormulaC10H9BrFNO3
Molecular Weight290.09 g/mol
Exact Mass288.97
IUPAC NameN-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
SMILESCOC(=O)/C=[N+](\[O-])Cc1cccc(Br)c1F
InChIInChI=1S/C10H9BrFNO3/c1-16-9(14)6-13(15)5-7-3-2-4-8(11)10(7)12/h2-4,6H,5H2,1H3/b13-6-
InChIKeyNROMKCPXNDMFLX-MLPAPPSSSA-N
XLogP1.84
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide (CID 59724507) is N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide is COC(=O)/C=[N+](\[O-])Cc1cccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide?
The InChIKey is NROMKCPXNDMFLX-MLPAPPSSSA-N. The full InChI is InChI=1S/C10H9BrFNO3/c1-16-9(14)6-13(15)5-7-3-2-4-8(11)10(7)12/h2-4,6H,5H2,1H3/b13-6-.
What are the key properties of N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide?
N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide has a molecular weight of 290.09 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)methyl]-2-methoxy-2-oxoethanimine oxide is sourced from PubChem (CID 59724507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).