[4-(diethylcarbamoyl)phenyl]boronic acid

C11H16BNO3 — CID 2773375

IUPAC[4-(diethylcarbamoyl)phenyl]boronic acid
SMILESCCN(CC)C(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
InChIKeyZCGVBHIMRVYWOH-UHFFFAOYSA-N
MW221.07 g/mol
LogP-0.15
Rot. Bonds4

About [4-(diethylcarbamoyl)phenyl]boronic acid

[4-(diethylcarbamoyl)phenyl]boronic acid (PubChem CID 2773375) has the molecular formula C11H16BNO3 and a molecular weight of 221.07 g/mol. Its IUPAC name is [4-(diethylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(diethylcarbamoyl)phenyl]boronic acid
PubChem CID2773375
Molecular FormulaC11H16BNO3
Molecular Weight221.07 g/mol
Exact Mass221.12
IUPAC Name[4-(diethylcarbamoyl)phenyl]boronic acid
SMILESCCN(CC)C(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
InChIKeyZCGVBHIMRVYWOH-UHFFFAOYSA-N
XLogP-0.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(diethylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [4-(diethylcarbamoyl)phenyl]boronic acid (CID 2773375) is [4-(diethylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [4-(diethylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [4-(diethylcarbamoyl)phenyl]boronic acid is CCN(CC)C(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(diethylcarbamoyl)phenyl]boronic acid?
The InChIKey is ZCGVBHIMRVYWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3.
What are the key properties of [4-(diethylcarbamoyl)phenyl]boronic acid?
[4-(diethylcarbamoyl)phenyl]boronic acid has a molecular weight of 221.07 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 2773375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).