boric acid;4-chloroaniline

C6H9BClNO3 — CID 175066597

IUPACboric acid;4-chloroaniline
SMILESNc1ccc(Cl)cc1.OB(O)O
InChIInChI=1S/C6H6ClN.BH3O3/c7-5-1-3-6(8)4-2-5;2-1(3)4/h1-4H,8H2;2-4H
InChIKeyIJASHRWBMIZFQZ-UHFFFAOYSA-N
MW189.41 g/mol
LogP-0.13
Rot. Bonds

About boric acid;4-chloroaniline

boric acid;4-chloroaniline (PubChem CID 175066597) has the molecular formula C6H9BClNO3 and a molecular weight of 189.41 g/mol. Its IUPAC name is boric acid;4-chloroaniline.

Molecular Properties

Compound Nameboric acid;4-chloroaniline
PubChem CID175066597
Molecular FormulaC6H9BClNO3
Molecular Weight189.41 g/mol
Exact Mass189.04
IUPAC Nameboric acid;4-chloroaniline
SMILESNc1ccc(Cl)cc1.OB(O)O
InChIInChI=1S/C6H6ClN.BH3O3/c7-5-1-3-6(8)4-2-5;2-1(3)4/h1-4H,8H2;2-4H
InChIKeyIJASHRWBMIZFQZ-UHFFFAOYSA-N
XLogP-0.13
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze boric acid;4-chloroaniline 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 boric acid;4-chloroaniline?
The IUPAC name of boric acid;4-chloroaniline (CID 175066597) is boric acid;4-chloroaniline.
What is the SMILES notation for boric acid;4-chloroaniline?
The canonical SMILES for boric acid;4-chloroaniline is Nc1ccc(Cl)cc1.OB(O)O.
What is the InChIKey of boric acid;4-chloroaniline?
The InChIKey is IJASHRWBMIZFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.BH3O3/c7-5-1-3-6(8)4-2-5;2-1(3)4/h1-4H,8H2;2-4H.
What are the key properties of boric acid;4-chloroaniline?
boric acid;4-chloroaniline has a molecular weight of 189.41 g/mol, XLogP of -0.13, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;4-chloroaniline is sourced from PubChem (CID 175066597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).