2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid

C10H8BrF2NO4 — CID 77013167

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C10H8BrF2NO4/c11-7-1-2-8(18-10(12)13)6(3-7)4-14-17-5-9(15)16/h1-4,10H,5H2,(H,15,16)
InChIKeyBBBQFYJHZCXXOQ-UHFFFAOYSA-N
MW324.08 g/mol
LogP2.49
Rot. Bonds6

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid

2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid (PubChem CID 77013167) has the molecular formula C10H8BrF2NO4 and a molecular weight of 324.08 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid
PubChem CID77013167
Molecular FormulaC10H8BrF2NO4
Molecular Weight324.08 g/mol
Exact Mass322.96
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C10H8BrF2NO4/c11-7-1-2-8(18-10(12)13)6(3-7)4-14-17-5-9(15)16/h1-4,10H,5H2,(H,15,16)
InChIKeyBBBQFYJHZCXXOQ-UHFFFAOYSA-N
XLogP2.49
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.08
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid (CID 77013167) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid is O=C(O)CON=Cc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid?
The InChIKey is BBBQFYJHZCXXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO4/c11-7-1-2-8(18-10(12)13)6(3-7)4-14-17-5-9(15)16/h1-4,10H,5H2,(H,15,16).
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid has a molecular weight of 324.08 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 77013167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).