bis(2-chloro-4-methylphenyl)borinic acid

C14H13BCl2O — CID 66918175

IUPACbis(2-chloro-4-methylphenyl)borinic acid
SMILESCc1ccc(B(O)c2ccc(C)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H13BCl2O/c1-9-3-5-11(13(16)7-9)15(18)12-6-4-10(2)8-14(12)17/h3-8,18H,1-2H3
InChIKeyVAAPZAMFCYRXKZ-UHFFFAOYSA-N
MW278.98 g/mol
LogP2.71
Rot. Bonds2

About bis(2-chloro-4-methylphenyl)borinic acid

bis(2-chloro-4-methylphenyl)borinic acid (PubChem CID 66918175) has the molecular formula C14H13BCl2O and a molecular weight of 278.98 g/mol. Its IUPAC name is bis(2-chloro-4-methylphenyl)borinic acid.

Molecular Properties

Compound Namebis(2-chloro-4-methylphenyl)borinic acid
PubChem CID66918175
Molecular FormulaC14H13BCl2O
Molecular Weight278.98 g/mol
Exact Mass278.04
IUPAC Namebis(2-chloro-4-methylphenyl)borinic acid
SMILESCc1ccc(B(O)c2ccc(C)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H13BCl2O/c1-9-3-5-11(13(16)7-9)15(18)12-6-4-10(2)8-14(12)17/h3-8,18H,1-2H3
InChIKeyVAAPZAMFCYRXKZ-UHFFFAOYSA-N
XLogP2.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.98
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bis(2-chloro-4-methylphenyl)borinic 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 bis(2-chloro-4-methylphenyl)borinic acid?
The IUPAC name of bis(2-chloro-4-methylphenyl)borinic acid (CID 66918175) is bis(2-chloro-4-methylphenyl)borinic acid.
What is the SMILES notation for bis(2-chloro-4-methylphenyl)borinic acid?
The canonical SMILES for bis(2-chloro-4-methylphenyl)borinic acid is Cc1ccc(B(O)c2ccc(C)cc2Cl)c(Cl)c1.
What is the InChIKey of bis(2-chloro-4-methylphenyl)borinic acid?
The InChIKey is VAAPZAMFCYRXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BCl2O/c1-9-3-5-11(13(16)7-9)15(18)12-6-4-10(2)8-14(12)17/h3-8,18H,1-2H3.
What are the key properties of bis(2-chloro-4-methylphenyl)borinic acid?
bis(2-chloro-4-methylphenyl)borinic acid has a molecular weight of 278.98 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloro-4-methylphenyl)borinic acid is sourced from PubChem (CID 66918175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).