methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate

C10H10BrNO4 — CID 71300222

IUPACmethyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)C(Cc1ccc(O)c(Br)c1)=NO
InChIInChI=1S/C10H10BrNO4/c1-16-10(14)8(12-15)5-6-2-3-9(13)7(11)4-6/h2-4,13,15H,5H2,1H3
InChIKeyAMXHNFGHJPBXSJ-UHFFFAOYSA-N
MW288.10 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate

methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate (PubChem CID 71300222) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
PubChem CID71300222
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Namemethyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)C(Cc1ccc(O)c(Br)c1)=NO
InChIInChI=1S/C10H10BrNO4/c1-16-10(14)8(12-15)5-6-2-3-9(13)7(11)4-6/h2-4,13,15H,5H2,1H3
InChIKeyAMXHNFGHJPBXSJ-UHFFFAOYSA-N
XLogP1.70
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.70
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

(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 10552935
methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate
CID 66560549
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide
CID 10872570
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10485167
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide
CID 72656552
1-(3-bromo-4-hydroxyphenyl)butan-2-one
CID 118284985
2-(3-bromo-4-hydroxyphenyl)acetamide
CID 57224771
3-[3-bromo-4-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 74051224
[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
CID 10581012
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]acetate
CID 63045145
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate?
The IUPAC name of methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate (CID 71300222) is methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate.
What is the SMILES notation for methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate?
The canonical SMILES for methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate is COC(=O)C(Cc1ccc(O)c(Br)c1)=NO.
What is the InChIKey of methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate?
The InChIKey is AMXHNFGHJPBXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-16-10(14)8(12-15)5-6-2-3-9(13)7(11)4-6/h2-4,13,15H,5H2,1H3.
What are the key properties of methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate?
methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate has a molecular weight of 288.10 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate is sourced from PubChem (CID 71300222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).