[2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid

C11H14BNO5 — CID 149395770

IUPAC[2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid
SMILESCC(C)C(=O)Cc1ccc([N+](=O)[O-])cc1B(O)O
InChIInChI=1S/C11H14BNO5/c1-7(2)11(14)5-8-3-4-9(13(17)18)6-10(8)12(15)16/h3-4,6-7,15-16H,5H2,1-2H3
InChIKeyYOKPEESYFNEQFQ-UHFFFAOYSA-N
MW251.05 g/mol
LogP0.04
Rot. Bonds5

About [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid

[2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid (PubChem CID 149395770) has the molecular formula C11H14BNO5 and a molecular weight of 251.05 g/mol. Its IUPAC name is [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid
PubChem CID149395770
Molecular FormulaC11H14BNO5
Molecular Weight251.05 g/mol
Exact Mass251.10
IUPAC Name[2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid
SMILESCC(C)C(=O)Cc1ccc([N+](=O)[O-])cc1B(O)O
InChIInChI=1S/C11H14BNO5/c1-7(2)11(14)5-8-3-4-9(13(17)18)6-10(8)12(15)16/h3-4,6-7,15-16H,5H2,1-2H3
InChIKeyYOKPEESYFNEQFQ-UHFFFAOYSA-N
XLogP0.04
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829
(4-nitro-2-phenylphenyl)boronic acid
CID 150240507
2-ethyl-5-nitrophenol
CID 18980077
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid?
The IUPAC name of [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid (CID 149395770) is [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid.
What is the SMILES notation for [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid?
The canonical SMILES for [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid is CC(C)C(=O)Cc1ccc([N+](=O)[O-])cc1B(O)O.
What is the InChIKey of [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid?
The InChIKey is YOKPEESYFNEQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO5/c1-7(2)11(14)5-8-3-4-9(13(17)18)6-10(8)12(15)16/h3-4,6-7,15-16H,5H2,1-2H3.
What are the key properties of [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid?
[2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid has a molecular weight of 251.05 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid is sourced from PubChem (CID 149395770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).