[4-(ethylcarbamoyl)phenoxy]boronic acid

C9H12BNO4 — CID 142787457

IUPAC[4-(ethylcarbamoyl)phenoxy]boronic acid
SMILESCCNC(=O)c1ccc(OB(O)O)cc1
InChIInChI=1S/C9H12BNO4/c1-2-11-9(12)7-3-5-8(6-4-7)15-10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
InChIKeyTYKPEHRGRVLCFK-UHFFFAOYSA-N
MW209.01 g/mol
LogP-0.22
Rot. Bonds4

About [4-(ethylcarbamoyl)phenoxy]boronic acid

[4-(ethylcarbamoyl)phenoxy]boronic acid (PubChem CID 142787457) has the molecular formula C9H12BNO4 and a molecular weight of 209.01 g/mol. Its IUPAC name is [4-(ethylcarbamoyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-(ethylcarbamoyl)phenoxy]boronic acid
PubChem CID142787457
Molecular FormulaC9H12BNO4
Molecular Weight209.01 g/mol
Exact Mass209.09
IUPAC Name[4-(ethylcarbamoyl)phenoxy]boronic acid
SMILESCCNC(=O)c1ccc(OB(O)O)cc1
InChIInChI=1S/C9H12BNO4/c1-2-11-9(12)7-3-5-8(6-4-7)15-10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
InChIKeyTYKPEHRGRVLCFK-UHFFFAOYSA-N
XLogP-0.22
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.01
LogP ≤ 5-0.22
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
N-ethyl-4-(2-methoxyethoxy)benzamide
CID 15943034
[4-(ethylcarbamoyl)phenyl] formate
CID 165120828
[4-(ethylcarbamoyl)phenyl] N-fluorocarbamate
CID 59335547
N-ethyl-4-[(4-methoxybenzoyl)amino]benzamide
CID 17234279
ethane;N-ethyl-4-hydroxybenzamide
CID 144926309
N-ethylbenzamide
CID 160772566
4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461
4-[2-(dimethylamino)ethoxy]-N-ethylbenzamide
CID 110465146
CID 153373554
CID 153373554
N-ethyl-4-trimethylstannylbenzamide
CID 163615316
N-ethylbenzamide;hydrochloride
CID 57444995

Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoyl)phenoxy]boronic acid?
The IUPAC name of [4-(ethylcarbamoyl)phenoxy]boronic acid (CID 142787457) is [4-(ethylcarbamoyl)phenoxy]boronic acid.
What is the SMILES notation for [4-(ethylcarbamoyl)phenoxy]boronic acid?
The canonical SMILES for [4-(ethylcarbamoyl)phenoxy]boronic acid is CCNC(=O)c1ccc(OB(O)O)cc1.
What is the InChIKey of [4-(ethylcarbamoyl)phenoxy]boronic acid?
The InChIKey is TYKPEHRGRVLCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO4/c1-2-11-9(12)7-3-5-8(6-4-7)15-10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12).
What are the key properties of [4-(ethylcarbamoyl)phenoxy]boronic acid?
[4-(ethylcarbamoyl)phenoxy]boronic acid has a molecular weight of 209.01 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoyl)phenoxy]boronic acid is sourced from PubChem (CID 142787457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).