[3-(ethylcarbamoyl)phenyl]boronic acid

C9H12BNO3 — CID 3607123

IUPAC[3-(ethylcarbamoyl)phenyl]boronic acid
SMILESCCNC(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C9H12BNO3/c1-2-11-9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
InChIKeyWMMRKCBSJZVRRG-UHFFFAOYSA-N
MW193.01 g/mol
LogP-0.88
Rot. Bonds3

About [3-(ethylcarbamoyl)phenyl]boronic acid

[3-(ethylcarbamoyl)phenyl]boronic acid (PubChem CID 3607123) has the molecular formula C9H12BNO3 and a molecular weight of 193.01 g/mol. Its IUPAC name is [3-(ethylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(ethylcarbamoyl)phenyl]boronic acid
PubChem CID3607123
Molecular FormulaC9H12BNO3
Molecular Weight193.01 g/mol
Exact Mass193.09
IUPAC Name[3-(ethylcarbamoyl)phenyl]boronic acid
SMILESCCNC(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C9H12BNO3/c1-2-11-9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
InChIKeyWMMRKCBSJZVRRG-UHFFFAOYSA-N
XLogP-0.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid
CID 156666117
N-ethyl-3-hydroxybenzamide
CID 13175248
[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741409
[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741408
(3-carbonofluoridoylphenyl)boronic acid
CID 140808233
N-ethyl-3-sulfamoylbenzamide
CID 43089872
N-ethylbenzamide
CID 160772566
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
3-acetamido-N-ethylbenzamide
CID 17230670
ethane;N-ethyl-3-methylbenzamide;1-fluoro-3-methylbenzene
CID 142892736
N-ethylbenzamide;hydrochloride
CID 57444995
[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
CID 57497293

Frequently Asked Questions

What is the IUPAC name of [3-(ethylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [3-(ethylcarbamoyl)phenyl]boronic acid (CID 3607123) is [3-(ethylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [3-(ethylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [3-(ethylcarbamoyl)phenyl]boronic acid is CCNC(=O)c1cccc(B(O)O)c1.
What is the InChIKey of [3-(ethylcarbamoyl)phenyl]boronic acid?
The InChIKey is WMMRKCBSJZVRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO3/c1-2-11-9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12).
What are the key properties of [3-(ethylcarbamoyl)phenyl]boronic acid?
[3-(ethylcarbamoyl)phenyl]boronic acid has a molecular weight of 193.01 g/mol, XLogP of -0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 3607123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).