CID 171457223

C12H6BClO — CID 171457223

IUPAC—
SMILES[2H]c1cc2c(oc3c([2H])cc([2H])c([B])c32)c([2H])c1Cl
InChIInChI=1S/C12H6BClO/c13-9-2-1-3-10-12(9)8-5-4-7(14)6-11(8)15-10/h1-6H/i2D,3D,4D,6D
InChIKeyLDHOKUDOEGLKNR-UCSNGBFQSA-N
MW216.47 g/mol
LogP3.03
Rot. Bonds

About CID 171457223

CID 171457223 (PubChem CID 171457223) has the molecular formula C12H6BClO and a molecular weight of 216.47 g/mol.

Molecular Properties

Compound NameCID 171457223
PubChem CID171457223
Molecular FormulaC12H6BClO
Molecular Weight216.47 g/mol
Exact Mass216.05
IUPAC Name—
SMILES[2H]c1cc2c(oc3c([2H])cc([2H])c([B])c32)c([2H])c1Cl
InChIInChI=1S/C12H6BClO/c13-9-2-1-3-10-12(9)8-5-4-7(14)6-11(8)15-10/h1-6H/i2D,3D,4D,6D
InChIKeyLDHOKUDOEGLKNR-UCSNGBFQSA-N
XLogP3.03
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 171457223?
The IUPAC name of CID 171457223 (CID 171457223) is not available.
What is the SMILES notation for CID 171457223?
The canonical SMILES for CID 171457223 is [2H]c1cc2c(oc3c([2H])cc([2H])c([B])c32)c([2H])c1Cl.
What is the InChIKey of CID 171457223?
The InChIKey is LDHOKUDOEGLKNR-UCSNGBFQSA-N. The full InChI is InChI=1S/C12H6BClO/c13-9-2-1-3-10-12(9)8-5-4-7(14)6-11(8)15-10/h1-6H/i2D,3D,4D,6D.
What are the key properties of CID 171457223?
CID 171457223 has a molecular weight of 216.47 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171457223 is sourced from PubChem (CID 171457223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).