(3-acetyl-5-nitrophenyl)boronic acid

C8H8BNO5 — CID 59641613

IUPAC(3-acetyl-5-nitrophenyl)boronic acid
SMILESCC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8BNO5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4,12-13H,1H3
InChIKeyJIBYPLKYQZNOGY-UHFFFAOYSA-N
MW208.97 g/mol
LogP-0.52
Rot. Bonds3

About (3-acetyl-5-nitrophenyl)boronic acid

(3-acetyl-5-nitrophenyl)boronic acid (PubChem CID 59641613) has the molecular formula C8H8BNO5 and a molecular weight of 208.97 g/mol. Its IUPAC name is (3-acetyl-5-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(3-acetyl-5-nitrophenyl)boronic acid
PubChem CID59641613
Molecular FormulaC8H8BNO5
Molecular Weight208.97 g/mol
Exact Mass209.05
IUPAC Name(3-acetyl-5-nitrophenyl)boronic acid
SMILESCC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8BNO5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4,12-13H,1H3
InChIKeyJIBYPLKYQZNOGY-UHFFFAOYSA-N
XLogP-0.52
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.97
LogP ≤ 5-0.52
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

[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
CID 11319638
(3-tert-butyl-5-nitrophenyl)boronic acid
CID 140762267
[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088119
3-acetyl-5-borono-N-hydroxybenzeneamine oxide
CID 174325879
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586
[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 21088111
[3-(hydroxymethyl)-5-nitrophenyl]boronic acid
CID 140787923
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088117
[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
CID 90220164
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
[3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
CID 124668745

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-5-nitrophenyl)boronic acid?
The IUPAC name of (3-acetyl-5-nitrophenyl)boronic acid (CID 59641613) is (3-acetyl-5-nitrophenyl)boronic acid.
What is the SMILES notation for (3-acetyl-5-nitrophenyl)boronic acid?
The canonical SMILES for (3-acetyl-5-nitrophenyl)boronic acid is CC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-acetyl-5-nitrophenyl)boronic acid?
The InChIKey is JIBYPLKYQZNOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4,12-13H,1H3.
What are the key properties of (3-acetyl-5-nitrophenyl)boronic acid?
(3-acetyl-5-nitrophenyl)boronic acid has a molecular weight of 208.97 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-5-nitrophenyl)boronic acid is sourced from PubChem (CID 59641613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).