[3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid

C9H11BBrNO4 — CID 164665014

IUPAC[3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid
SMILESCOCNC(=O)c1cc(Br)cc(B(O)O)c1
InChIInChI=1S/C9H11BBrNO4/c1-16-5-12-9(13)6-2-7(10(14)15)4-8(11)3-6/h2-4,14-15H,5H2,1H3,(H,12,13)
InChIKeyWIERJUFJQVHWGR-UHFFFAOYSA-N
MW287.91 g/mol
LogP-0.54
Rot. Bonds4

About [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid

[3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid (PubChem CID 164665014) has the molecular formula C9H11BBrNO4 and a molecular weight of 287.91 g/mol. Its IUPAC name is [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid
PubChem CID164665014
Molecular FormulaC9H11BBrNO4
Molecular Weight287.91 g/mol
Exact Mass287.00
IUPAC Name[3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid
SMILESCOCNC(=O)c1cc(Br)cc(B(O)O)c1
InChIInChI=1S/C9H11BBrNO4/c1-16-5-12-9(13)6-2-7(10(14)15)4-8(11)3-6/h2-4,14-15H,5H2,1H3,(H,12,13)
InChIKeyWIERJUFJQVHWGR-UHFFFAOYSA-N
XLogP-0.54
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.91
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid
CID 99738190
[3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid
CID 99738197
3,5-dibromo-N-(4-methoxybutyl)benzamide
CID 103907947
3,5-dibromo-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 103907474
3,5-dibromo-N-[(2S)-2-hydroxypropyl]benzamide
CID 103909431
3,5-dibromo-N-(4-methoxybutan-2-yl)benzamide
CID 103908423
[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid
CID 134068208
3,5-dibromo-N-(2-sulfanylethyl)benzamide
CID 118586538
N-(2-aminoethyl)-3,5-dibromobenzamide
CID 107971787
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
3,5-dibromo-N-(3-methylbut-2-enyl)benzamide
CID 106189386
3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
CID 115999730

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid (CID 164665014) is [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid is COCNC(=O)c1cc(Br)cc(B(O)O)c1.
What is the InChIKey of [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid?
The InChIKey is WIERJUFJQVHWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BBrNO4/c1-16-5-12-9(13)6-2-7(10(14)15)4-8(11)3-6/h2-4,14-15H,5H2,1H3,(H,12,13).
What are the key properties of [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid?
[3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid has a molecular weight of 287.91 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 164665014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).