(3-nitrophenyl)boronic acid

C6H6BNO4 — CID 1677

IUPAC(3-nitrophenyl)boronic acid
SMILESO=[N+]([O-])c1cccc(B(O)O)c1
InChIInChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChIKeyZNRGSYUVFVNSAW-UHFFFAOYSA-N
MW166.93 g/mol
LogP-0.73
Rot. Bonds2

About (3-nitrophenyl)boronic acid

(3-nitrophenyl)boronic acid (PubChem CID 1677) has the molecular formula C6H6BNO4 and a molecular weight of 166.93 g/mol. Its IUPAC name is (3-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(3-nitrophenyl)boronic acid
PubChem CID1677
Molecular FormulaC6H6BNO4
Molecular Weight166.93 g/mol
Exact Mass167.04
IUPAC Name(3-nitrophenyl)boronic acid
SMILESO=[N+]([O-])c1cccc(B(O)O)c1
InChIInChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChIKeyZNRGSYUVFVNSAW-UHFFFAOYSA-N
XLogP-0.73
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.93
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)boronic acid?
The IUPAC name of (3-nitrophenyl)boronic acid (CID 1677) is (3-nitrophenyl)boronic acid.
What is the SMILES notation for (3-nitrophenyl)boronic acid?
The canonical SMILES for (3-nitrophenyl)boronic acid is O=[N+]([O-])c1cccc(B(O)O)c1.
What is the InChIKey of (3-nitrophenyl)boronic acid?
The InChIKey is ZNRGSYUVFVNSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H.
What are the key properties of (3-nitrophenyl)boronic acid?
(3-nitrophenyl)boronic acid has a molecular weight of 166.93 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)boronic acid is sourced from PubChem (CID 1677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).