[4-(methylcarbamoyl)phenoxy]boronic acid

C8H10BNO4 — CID 139843165

IUPAC[4-(methylcarbamoyl)phenoxy]boronic acid
SMILESCNC(=O)c1ccc(OB(O)O)cc1
InChIInChI=1S/C8H10BNO4/c1-10-8(11)6-2-4-7(5-3-6)14-9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKeyRXDKQWBZQAUIEX-UHFFFAOYSA-N
MW194.98 g/mol
LogP-0.61
Rot. Bonds3

About [4-(methylcarbamoyl)phenoxy]boronic acid

[4-(methylcarbamoyl)phenoxy]boronic acid (PubChem CID 139843165) has the molecular formula C8H10BNO4 and a molecular weight of 194.98 g/mol. Its IUPAC name is [4-(methylcarbamoyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-(methylcarbamoyl)phenoxy]boronic acid
PubChem CID139843165
Molecular FormulaC8H10BNO4
Molecular Weight194.98 g/mol
Exact Mass195.07
IUPAC Name[4-(methylcarbamoyl)phenoxy]boronic acid
SMILESCNC(=O)c1ccc(OB(O)O)cc1
InChIInChI=1S/C8H10BNO4/c1-10-8(11)6-2-4-7(5-3-6)14-9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKeyRXDKQWBZQAUIEX-UHFFFAOYSA-N
XLogP-0.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.98
LogP ≤ 5-0.61
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-(ethylcarbamoyl)phenoxy]boronic acid
CID 142787457
[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid
CID 142792851
[4-(methylcarbamoyl)phenyl] carbamate
CID 20789580
ethane;[4-(methylcarbamoyl)phenyl]boronic acid
CID 145286024
4-(4-aminophenoxy)-N-methylbenzamide
CID 131636828
[4-(methylcarbamoyl)phenoxy]carbonylazanide;yttrium(3+)
CID 20789579
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
N-methyl-4-[2-(methylamino)ethoxy]benzamide
CID 19915722
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
4-(3-bromopropoxy)-N-methylbenzamide
CID 82110408
N-methylbenzamide
CID 11954
4-heptoxy-N-methylbenzamide
CID 3291691

Frequently Asked Questions

What is the IUPAC name of [4-(methylcarbamoyl)phenoxy]boronic acid?
The IUPAC name of [4-(methylcarbamoyl)phenoxy]boronic acid (CID 139843165) is [4-(methylcarbamoyl)phenoxy]boronic acid.
What is the SMILES notation for [4-(methylcarbamoyl)phenoxy]boronic acid?
The canonical SMILES for [4-(methylcarbamoyl)phenoxy]boronic acid is CNC(=O)c1ccc(OB(O)O)cc1.
What is the InChIKey of [4-(methylcarbamoyl)phenoxy]boronic acid?
The InChIKey is RXDKQWBZQAUIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO4/c1-10-8(11)6-2-4-7(5-3-6)14-9(12)13/h2-5,12-13H,1H3,(H,10,11).
What are the key properties of [4-(methylcarbamoyl)phenoxy]boronic acid?
[4-(methylcarbamoyl)phenoxy]boronic acid has a molecular weight of 194.98 g/mol, XLogP of -0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylcarbamoyl)phenoxy]boronic acid is sourced from PubChem (CID 139843165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).