CID 23449963

C6H5BClO2 — CID 23449963

IUPAC—
SMILES[B](O)O.C1=CC2=C(C=C21)Cl
InChIInChI=1S/C6H3Cl.BH2O2/c7-6-3-4-1-2-5(4)6;2-1-3/h1-3H;2-3H
InChIKeyIVCIWJHVXBIFNG-UHFFFAOYSA-N
MW155.37 g/mol
LogP—
Rot. Bonds

About CID 23449963

CID 23449963 (PubChem CID 23449963) has the molecular formula C6H5BClO2 and a molecular weight of 155.37 g/mol.

Molecular Properties

Compound NameCID 23449963
PubChem CID23449963
Molecular FormulaC6H5BClO2
Molecular Weight155.37 g/mol
Exact Mass155.01
IUPAC Name—
SMILES[B](O)O.C1=CC2=C(C=C21)Cl
InChIInChI=1S/C6H3Cl.BH2O2/c7-6-3-4-1-2-5(4)6;2-1-3/h1-3H;2-3H
InChIKeyIVCIWJHVXBIFNG-UHFFFAOYSA-N
XLogP—
TPSA40.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity92

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 23449963 with MolForge

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

Launch Full Analysis

Related Compounds

Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid
CID 21879640
CID 22266984
CID 22266984
CID 23030328
CID 23030328
Azane;2-chlorobicyclo[2.2.0]hexa-1,3,5-triene
CID 68553278
2-Chlorobicyclo[2.2.0]hexa-1,3,5-triene;chloro formate
CID 69647988
Boric acid;2,3-dichlorobicyclo[2.2.0]hexa-1,3,5-triene
CID 70153926
CID 173580815
CID 173580815
Bicyclo[2.2.0]hexa-1,3,5-triene;chlorooxyboronic acid
CID 173806603
CID 174544665
CID 174544665
2-Chlorobicyclo[2.2.0]hexa-1,3,5-triene;hydroiodide
CID 174597411
CID 175393538
CID 175393538
Acetylene;2-chlorobicyclo[2.2.0]hexa-1,3,5-triene
CID 175402052

Frequently Asked Questions

What is the IUPAC name of CID 23449963?
The IUPAC name of CID 23449963 (CID 23449963) is not available.
What is the SMILES notation for CID 23449963?
The canonical SMILES for CID 23449963 is [B](O)O.C1=CC2=C(C=C21)Cl.
What is the InChIKey of CID 23449963?
The InChIKey is IVCIWJHVXBIFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl.BH2O2/c7-6-3-4-1-2-5(4)6;2-1-3/h1-3H;2-3H.
What are the key properties of CID 23449963?
CID 23449963 has a molecular weight of 155.37 g/mol, XLogP of not available, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23449963 is sourced from PubChem (CID 23449963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).