methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate

C11H11Br2NO5 — CID 6400029

IUPACmethyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1O)=N/O
InChIInChI=1S/C11H11Br2NO5/c1-18-10-6(12)3-5(9(15)8(10)13)4-7(14-17)11(16)19-2/h3,15,17H,4H2,1-2H3/b14-7+
InChIKeyOAVDDIVCPFDIAN-VGOFMYFVSA-N
MW397.02 g/mol
LogP2.47
Rot. Bonds4

About methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate

methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate (PubChem CID 6400029) has the molecular formula C11H11Br2NO5 and a molecular weight of 397.02 g/mol. Its IUPAC name is methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate
PubChem CID6400029
Molecular FormulaC11H11Br2NO5
Molecular Weight397.02 g/mol
Exact Mass394.90
IUPAC Namemethyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1O)=N/O
InChIInChI=1S/C11H11Br2NO5/c1-18-10-6(12)3-5(9(15)8(10)13)4-7(14-17)11(16)19-2/h3,15,17H,4H2,1-2H3/b14-7+
InChIKeyOAVDDIVCPFDIAN-VGOFMYFVSA-N
XLogP2.47
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.02
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate?
The IUPAC name of methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate (CID 6400029) is methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate.
What is the SMILES notation for methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate?
The canonical SMILES for methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate is COC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1O)=N/O.
What is the InChIKey of methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate?
The InChIKey is OAVDDIVCPFDIAN-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H11Br2NO5/c1-18-10-6(12)3-5(9(15)8(10)13)4-7(14-17)11(16)19-2/h3,15,17H,4H2,1-2H3/b14-7+.
What are the key properties of methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate?
methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate has a molecular weight of 397.02 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate is sourced from PubChem (CID 6400029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).