[2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid

C12H17BINO3 — CID 89358289

IUPAC[2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid
SMILESCCN(CC)C(=O)c1ccc(CI)cc1B(O)O
InChIInChI=1S/C12H17BINO3/c1-3-15(4-2)12(16)10-6-5-9(8-14)7-11(10)13(17)18/h5-7,17-18H,3-4,8H2,1-2H3
InChIKeyKAKNIPIYUMIJBV-UHFFFAOYSA-N
MW360.99 g/mol
LogP0.78
Rot. Bonds5

About [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid

[2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid (PubChem CID 89358289) has the molecular formula C12H17BINO3 and a molecular weight of 360.99 g/mol. Its IUPAC name is [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid
PubChem CID89358289
Molecular FormulaC12H17BINO3
Molecular Weight360.99 g/mol
Exact Mass361.03
IUPAC Name[2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid
SMILESCCN(CC)C(=O)c1ccc(CI)cc1B(O)O
InChIInChI=1S/C12H17BINO3/c1-3-15(4-2)12(16)10-6-5-9(8-14)7-11(10)13(17)18/h5-7,17-18H,3-4,8H2,1-2H3
InChIKeyKAKNIPIYUMIJBV-UHFFFAOYSA-N
XLogP0.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.99
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid
CID 161427394
[2-(diethylcarbamoyl)-4-methylphenyl]boronic acid
CID 15772804
N,N,4-triethyl-2-fluorobenzamide
CID 69055558
N,N-diethyl-4-hydroxy-2-methylbenzamide
CID 103863610
4,5-dichloro-1-N,1-N,2-N,2-N-tetraethylbenzene-1,2-dicarboxamide
CID 23857395
N,N-diethyl-2,3-dihydroxybenzamide
CID 15178612
N,N-diethyl-3,5-diiodobenzamide
CID 66651843
2-amino-4-chloro-N,N-diethylbenzamide
CID 16773722
1-[2-chloro-4-(iodomethyl)phenyl]ethanone
CID 89335114
N,N-diethyl-2,5-dimethylbenzamide
CID 15621070
4-butyl-N,N-diethylbenzamide
CID 60675001
N,N-diethyl-4-(methylsulfanylmethyl)benzamide
CID 60635900

Frequently Asked Questions

What is the IUPAC name of [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid?
The IUPAC name of [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid (CID 89358289) is [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid?
The canonical SMILES for [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid is CCN(CC)C(=O)c1ccc(CI)cc1B(O)O.
What is the InChIKey of [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid?
The InChIKey is KAKNIPIYUMIJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BINO3/c1-3-15(4-2)12(16)10-6-5-9(8-14)7-11(10)13(17)18/h5-7,17-18H,3-4,8H2,1-2H3.
What are the key properties of [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid?
[2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid has a molecular weight of 360.99 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid is sourced from PubChem (CID 89358289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).