4-bromoaniline;dimethoxyborinic acid

C8H13BBrNO3 — CID 162087451

IUPAC4-bromoaniline;dimethoxyborinic acid
SMILESCOB(O)OC.Nc1ccc(Br)cc1
InChIInChI=1S/C6H6BrN.C2H7BO3/c7-5-1-3-6(8)4-2-5;1-5-3(4)6-2/h1-4H,8H2;4H,1-2H3
InChIKeyZDDRQHWIQZGKIY-UHFFFAOYSA-N
MW261.91 g/mol
LogP1.29
Rot. Bonds2

About 4-bromoaniline;dimethoxyborinic acid

4-bromoaniline;dimethoxyborinic acid (PubChem CID 162087451) has the molecular formula C8H13BBrNO3 and a molecular weight of 261.91 g/mol. Its IUPAC name is 4-bromoaniline;dimethoxyborinic acid.

Molecular Properties

Compound Name4-bromoaniline;dimethoxyborinic acid
PubChem CID162087451
Molecular FormulaC8H13BBrNO3
Molecular Weight261.91 g/mol
Exact Mass261.02
IUPAC Name4-bromoaniline;dimethoxyborinic acid
SMILESCOB(O)OC.Nc1ccc(Br)cc1
InChIInChI=1S/C6H6BrN.C2H7BO3/c7-5-1-3-6(8)4-2-5;1-5-3(4)6-2/h1-4H,8H2;4H,1-2H3
InChIKeyZDDRQHWIQZGKIY-UHFFFAOYSA-N
XLogP1.29
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.91
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromoaniline;dimethoxyborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;dimethoxyborinic acid?
The IUPAC name of 4-bromoaniline;dimethoxyborinic acid (CID 162087451) is 4-bromoaniline;dimethoxyborinic acid.
What is the SMILES notation for 4-bromoaniline;dimethoxyborinic acid?
The canonical SMILES for 4-bromoaniline;dimethoxyborinic acid is COB(O)OC.Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromoaniline;dimethoxyborinic acid?
The InChIKey is ZDDRQHWIQZGKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN.C2H7BO3/c7-5-1-3-6(8)4-2-5;1-5-3(4)6-2/h1-4H,8H2;4H,1-2H3.
What are the key properties of 4-bromoaniline;dimethoxyborinic acid?
4-bromoaniline;dimethoxyborinic acid has a molecular weight of 261.91 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;dimethoxyborinic acid is sourced from PubChem (CID 162087451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).