(Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium

C10H10BrFNO3+ — CID 88582810

IUPAC(Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium
SMILESCOC(=O)/C=[N+](\O)Cc1cccc(Br)c1F
InChIInChI=1S/C10H10BrFNO3/c1-16-9(14)6-13(15)5-7-3-2-4-8(11)10(7)12/h2-4,6,15H,5H2,1H3/q+1/b13-6-
InChIKeyFDWMNWRWTBOKTF-MLPAPPSSSA-N
MW291.10 g/mol
LogP1.73
Rot. Bonds3

About (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium

(Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium (PubChem CID 88582810) has the molecular formula C10H10BrFNO3+ and a molecular weight of 291.10 g/mol. Its IUPAC name is (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium.

Molecular Properties

Compound Name(Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium
PubChem CID88582810
Molecular FormulaC10H10BrFNO3+
Molecular Weight291.10 g/mol
Exact Mass289.98
IUPAC Name(Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium
SMILESCOC(=O)/C=[N+](\O)Cc1cccc(Br)c1F
InChIInChI=1S/C10H10BrFNO3/c1-16-9(14)6-13(15)5-7-3-2-4-8(11)10(7)12/h2-4,6,15H,5H2,1H3/q+1/b13-6-
InChIKeyFDWMNWRWTBOKTF-MLPAPPSSSA-N
XLogP1.73
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium?
The IUPAC name of (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium (CID 88582810) is (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium.
What is the SMILES notation for (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium?
The canonical SMILES for (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium is COC(=O)/C=[N+](\O)Cc1cccc(Br)c1F.
What is the InChIKey of (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium?
The InChIKey is FDWMNWRWTBOKTF-MLPAPPSSSA-N. The full InChI is InChI=1S/C10H10BrFNO3/c1-16-9(14)6-13(15)5-7-3-2-4-8(11)10(7)12/h2-4,6,15H,5H2,1H3/q+1/b13-6-.
What are the key properties of (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium?
(Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium has a molecular weight of 291.10 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(3-bromo-2-fluorophenyl)methyl-hydroxy-(2-methoxy-2-oxoethylidene)azanium is sourced from PubChem (CID 88582810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).