2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid

C11H9Br2NO6 — CID 162646375

IUPAC2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid
SMILESO=C(O)CO/N=C/c1cc(Br)cc(Br)c1OCC(=O)O
InChIInChI=1S/C11H9Br2NO6/c12-7-1-6(3-14-20-5-10(17)18)11(8(13)2-7)19-4-9(15)16/h1-3H,4-5H2,(H,15,16)(H,17,18)/b14-3+
InChIKeyBCLGHHANBVDDPA-LZWSPWQCSA-N
MW411.00 g/mol
LogP2.11
Rot. Bonds7

About 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid

2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid (PubChem CID 162646375) has the molecular formula C11H9Br2NO6 and a molecular weight of 411.00 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid
PubChem CID162646375
Molecular FormulaC11H9Br2NO6
Molecular Weight411.00 g/mol
Exact Mass408.88
IUPAC Name2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid
SMILESO=C(O)CO/N=C/c1cc(Br)cc(Br)c1OCC(=O)O
InChIInChI=1S/C11H9Br2NO6/c12-7-1-6(3-14-20-5-10(17)18)11(8(13)2-7)19-4-9(15)16/h1-3H,4-5H2,(H,15,16)(H,17,18)/b14-3+
InChIKeyBCLGHHANBVDDPA-LZWSPWQCSA-N
XLogP2.11
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.00
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(Benzyloxy)-3,5-dibromobenzaldehyde oxime
CID 6874484
{4-Bromo-2-[(hydroxyimino)methyl]phenoxy}acetic acid
CID 6894601
{2-Bromo-4-[(hydroxyimino)methyl]phenoxy}acetic acid
CID 6894595
2-(Allyloxy)-5-bromobenzenecarbaldehyde oxime
CID 9581795
2-[2-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid
CID 162651095
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid
CID 162653108
Methyl 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 686944
N-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 1014487
5-Bromo-2-allyloxybenzaldoxime
CID 2766903
2-[[5-Bromo-2-(difluoromethoxy)phenyl]methylideneamino]oxyacetic acid
CID 77013167
(NZ)-N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 126048759
(NZ)-N-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 126048844

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid (CID 162646375) is 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid is O=C(O)CO/N=C/c1cc(Br)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid?
The InChIKey is BCLGHHANBVDDPA-LZWSPWQCSA-N. The full InChI is InChI=1S/C11H9Br2NO6/c12-7-1-6(3-14-20-5-10(17)18)11(8(13)2-7)19-4-9(15)16/h1-3H,4-5H2,(H,15,16)(H,17,18)/b14-3+.
What are the key properties of 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid?
2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid has a molecular weight of 411.00 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 162646375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).