[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid

C9H12BNO4 — CID 142792851

IUPAC[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid
SMILESCNC(=O)c1ccc(OB(O)O)cc1C
InChIInChI=1S/C9H12BNO4/c1-6-5-7(15-10(13)14)3-4-8(6)9(12)11-2/h3-5,13-14H,1-2H3,(H,11,12)
InChIKeyKJCDOEQWVGCAJW-UHFFFAOYSA-N
MW209.01 g/mol
LogP-0.30
Rot. Bonds3

About [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid

[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid (PubChem CID 142792851) has the molecular formula C9H12BNO4 and a molecular weight of 209.01 g/mol. Its IUPAC name is [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid
PubChem CID142792851
Molecular FormulaC9H12BNO4
Molecular Weight209.01 g/mol
Exact Mass209.09
IUPAC Name[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid
SMILESCNC(=O)c1ccc(OB(O)O)cc1C
InChIInChI=1S/C9H12BNO4/c1-6-5-7(15-10(13)14)3-4-8(6)9(12)11-2/h3-5,13-14H,1-2H3,(H,11,12)
InChIKeyKJCDOEQWVGCAJW-UHFFFAOYSA-N
XLogP-0.30
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.01
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(methylcarbamoyl)phenoxy]boronic acid
CID 139843165
(3,4,5-trimethylphenoxy)boronic acid
CID 22237826
4-boronooxyphthalic acid
CID 142763487
methoxy-methylidene-[3-methyl-4-(methylcarbamoyl)phenyl]azanium
CID 144695652
[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid
CID 151739771
N,2-dimethyl-5-phenoxybenzamide
CID 135275179
N,2-dimethylbenzamide;trifluoroborane
CID 174957672
N,4-dimethylnaphthalene-1-carboxamide
CID 90054861
[4-(ethylcarbamoyl)phenoxy]boronic acid
CID 142787457
2-methyl-4-[6-(methylcarbamoyl)pyridazin-3-yl]oxybenzoic acid
CID 107672683
2,4-dibromo-N-methylbenzamide
CID 54214948
4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide
CID 166850885

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid?
The IUPAC name of [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid (CID 142792851) is [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid.
What is the SMILES notation for [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid?
The canonical SMILES for [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid is CNC(=O)c1ccc(OB(O)O)cc1C.
What is the InChIKey of [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid?
The InChIKey is KJCDOEQWVGCAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO4/c1-6-5-7(15-10(13)14)3-4-8(6)9(12)11-2/h3-5,13-14H,1-2H3,(H,11,12).
What are the key properties of [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid?
[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid has a molecular weight of 209.01 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid is sourced from PubChem (CID 142792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).