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

C10H9Br2NO4 — CID 56953839

IUPACmethyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O
InChIInChI=1S/C10H9Br2NO4/c1-17-10(15)8(13-16)4-5-2-6(11)9(14)7(12)3-5/h2-3,14,16H,4H2,1H3/b13-8+
InChIKeyTXRUGZWXWPMMQX-MDWZMJQESA-N
MW366.99 g/mol
LogP2.46
Rot. Bonds3

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

methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate (PubChem CID 56953839) has the molecular formula C10H9Br2NO4 and a molecular weight of 366.99 g/mol. Its IUPAC name is methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
PubChem CID56953839
Molecular FormulaC10H9Br2NO4
Molecular Weight366.99 g/mol
Exact Mass364.89
IUPAC Namemethyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O
InChIInChI=1S/C10H9Br2NO4/c1-17-10(15)8(13-16)4-5-2-6(11)9(14)7(12)3-5/h2-3,14,16H,4H2,1H3/b13-8+
InChIKeyTXRUGZWXWPMMQX-MDWZMJQESA-N
XLogP2.46
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.99
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl (2E)-2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate
CID 71299793
(4E)-4-(3-bromo-4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 135683272
3-(3-Bromo-4-hydroxyphenyl)-2-(hydroxyimino)propanoic acid
CID 11984456
Butyl 2-(3,5-dibromo-4-hydroxyphenyl)acetate
CID 44437165
Benzeneacetic acid, 3,5-dibromo-4-hydroxy-, ethyl ester
CID 318188
Methyl 2-(hydroxyimino)-3-(4-hydroxyphenyl)propanoate
CID 71952988
4-(3,5-dibromo-4-hydroxybenzylidene)-3-methyl-5(4H)-isoxazolone
CID 135810673
2-(3,5-Dibromo-4-hydroxyphenyl)acetic acid
CID 325314
3-(3,5-Dibromo-4-hydroxyphenyl)propanoic acid
CID 622179
Methyl 3-(3-bromo-4-hydroxyphenyl)-2-(hydroxyimino)-propanoate
CID 66559328
methyl (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate
CID 6400029
Methyl 2-(3,5-dibromo-4-hydroxyphenyl)acetate
CID 10711075

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate?
The IUPAC name of methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate (CID 56953839) is methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate.
What is the SMILES notation for methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate?
The canonical SMILES for methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate is COC(=O)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O.
What is the InChIKey of methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate?
The InChIKey is TXRUGZWXWPMMQX-MDWZMJQESA-N. The full InChI is InChI=1S/C10H9Br2NO4/c1-17-10(15)8(13-16)4-5-2-6(11)9(14)7(12)3-5/h2-3,14,16H,4H2,1H3/b13-8+.
What are the key properties of methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate?
methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate has a molecular weight of 366.99 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate is sourced from PubChem (CID 56953839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).