(4-acetyloxy-3-nitrophenyl)boronic acid

C8H8BNO6 — CID 46739834

IUPAC(4-acetyloxy-3-nitrophenyl)boronic acid
SMILESCC(=O)Oc1ccc(B(O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BNO6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4,12-13H,1H3
InChIKeyLTPFDMOIHFZVAD-UHFFFAOYSA-N
MW224.97 g/mol
LogP-0.80
Rot. Bonds3

About (4-acetyloxy-3-nitrophenyl)boronic acid

(4-acetyloxy-3-nitrophenyl)boronic acid (PubChem CID 46739834) has the molecular formula C8H8BNO6 and a molecular weight of 224.97 g/mol. Its IUPAC name is (4-acetyloxy-3-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(4-acetyloxy-3-nitrophenyl)boronic acid
PubChem CID46739834
Molecular FormulaC8H8BNO6
Molecular Weight224.97 g/mol
Exact Mass225.04
IUPAC Name(4-acetyloxy-3-nitrophenyl)boronic acid
SMILESCC(=O)Oc1ccc(B(O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BNO6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4,12-13H,1H3
InChIKeyLTPFDMOIHFZVAD-UHFFFAOYSA-N
XLogP-0.80
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.97
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-acetyloxy-4-methoxyphenyl)boronic acid
CID 119084154
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
(4-methyl-3-nitrophenyl)boronic acid
CID 2773515
ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate
CID 165120795
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-nitrophenyl] acetate
CID 2929920
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-nitrophenyl] acetate
CID 6593583
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
(2-chloro-3-nitrophenyl) acetate
CID 70379964
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-nitrophenyl)boronic acid?
The IUPAC name of (4-acetyloxy-3-nitrophenyl)boronic acid (CID 46739834) is (4-acetyloxy-3-nitrophenyl)boronic acid.
What is the SMILES notation for (4-acetyloxy-3-nitrophenyl)boronic acid?
The canonical SMILES for (4-acetyloxy-3-nitrophenyl)boronic acid is CC(=O)Oc1ccc(B(O)O)cc1[N+](=O)[O-].
What is the InChIKey of (4-acetyloxy-3-nitrophenyl)boronic acid?
The InChIKey is LTPFDMOIHFZVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4,12-13H,1H3.
What are the key properties of (4-acetyloxy-3-nitrophenyl)boronic acid?
(4-acetyloxy-3-nitrophenyl)boronic acid has a molecular weight of 224.97 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-nitrophenyl)boronic acid is sourced from PubChem (CID 46739834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).