[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid

C11H15BClNO3 — CID 154729958

IUPAC[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
SMILESCC(C)(C)C(=O)Nc1cc(Cl)ccc1B(O)O
InChIInChI=1S/C11H15BClNO3/c1-11(2,3)10(15)14-9-6-7(13)4-5-8(9)12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
InChIKeyDPDQOYBRNGGUJE-UHFFFAOYSA-N
MW255.51 g/mol
LogP1.00
Rot. Bonds2

About [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid

[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid (PubChem CID 154729958) has the molecular formula C11H15BClNO3 and a molecular weight of 255.51 g/mol. Its IUPAC name is [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
PubChem CID154729958
Molecular FormulaC11H15BClNO3
Molecular Weight255.51 g/mol
Exact Mass255.08
IUPAC Name[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
SMILESCC(C)(C)C(=O)Nc1cc(Cl)ccc1B(O)O
InChIInChI=1S/C11H15BClNO3/c1-11(2,3)10(15)14-9-6-7(13)4-5-8(9)12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
InChIKeyDPDQOYBRNGGUJE-UHFFFAOYSA-N
XLogP1.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.51
LogP ≤ 51.00
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

N-(4-chloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 14911507
[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid
CID 164645579
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 17066065
N-[6-(2,5-dichloroanilino)pyridazin-3-yl]-2,2-dimethylpropanamide
CID 113050816
N-(3,5-dichloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 103891250
N-[4-chloro-2-(3-hydroxy-3-methylbutoxy)phenyl]-2,2-dimethylpropanamide
CID 165344311
N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide
CID 134851396
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 81270405
N-[6-(5-chloro-2-methoxyanilino)pyridazin-3-yl]-2,2-dimethylpropanamide
CID 113047959
N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 70976041
N-(2,5-dichlorophenyl)-2-methyl-2-(methylamino)propanamide
CID 62834105
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid?
The IUPAC name of [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid (CID 154729958) is [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid.
What is the SMILES notation for [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid?
The canonical SMILES for [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid is CC(C)(C)C(=O)Nc1cc(Cl)ccc1B(O)O.
What is the InChIKey of [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid?
The InChIKey is DPDQOYBRNGGUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BClNO3/c1-11(2,3)10(15)14-9-6-7(13)4-5-8(9)12(16)17/h4-6,16-17H,1-3H3,(H,14,15).
What are the key properties of [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid?
[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid has a molecular weight of 255.51 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid is sourced from PubChem (CID 154729958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).