methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate

C11H11BrFNO3 — CID 178035648

IUPACmethyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate
SMILESCOC(=O)CCC(=NO)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO3/c1-17-11(15)5-4-10(14-16)8-3-2-7(12)6-9(8)13/h2-3,6,16H,4-5H2,1H3
InChIKeyJFACEAGKTDOEIE-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate

methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate (PubChem CID 178035648) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate
PubChem CID178035648
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Namemethyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate
SMILESCOC(=O)CCC(=NO)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO3/c1-17-11(15)5-4-10(14-16)8-3-2-7(12)6-9(8)13/h2-3,6,16H,4-5H2,1H3
InChIKeyJFACEAGKTDOEIE-UHFFFAOYSA-N
XLogP2.72
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate?
The IUPAC name of methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate (CID 178035648) is methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate.
What is the SMILES notation for methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate?
The canonical SMILES for methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate is COC(=O)CCC(=NO)c1ccc(Br)cc1F.
What is the InChIKey of methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate?
The InChIKey is JFACEAGKTDOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-17-11(15)5-4-10(14-16)8-3-2-7(12)6-9(8)13/h2-3,6,16H,4-5H2,1H3.
What are the key properties of methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate?
methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate has a molecular weight of 304.12 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate is sourced from PubChem (CID 178035648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).