CID 166096858

C13H8BClO — CID 166096858

IUPAC—
SMILES[B]c1cccc(-c2ccccc2)c1C(=O)Cl
InChIInChI=1S/C13H8BClO/c14-11-8-4-7-10(12(11)13(15)16)9-5-2-1-3-6-9/h1-8H
InChIKeyFFSYRJVPIBNQAY-UHFFFAOYSA-N
MW226.47 g/mol
LogP2.53
Rot. Bonds2

About CID 166096858

CID 166096858 (PubChem CID 166096858) has the molecular formula C13H8BClO and a molecular weight of 226.47 g/mol.

Molecular Properties

Compound NameCID 166096858
PubChem CID166096858
Molecular FormulaC13H8BClO
Molecular Weight226.47 g/mol
Exact Mass226.04
IUPAC Name—
SMILES[B]c1cccc(-c2ccccc2)c1C(=O)Cl
InChIInChI=1S/C13H8BClO/c14-11-8-4-7-10(12(11)13(15)16)9-5-2-1-3-6-9/h1-8H
InChIKeyFFSYRJVPIBNQAY-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 166096858 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

4-(2-phenylphenyl)benzoyl chloride
CID 141290738
CID 174115763
CID 174115763
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
3-phenylphthalic acid;dihydrobromide
CID 67683459
CID 88581432
CID 88581432
2-formyl-6-phenylbenzoic acid
CID 18003803
3-phenyl-2-sulfanylcarbonylbenzoic acid
CID 88677221
dilithium;3-phenylphthalate
CID 130387255
2-hydroxy-1-[2-(2-hydroxyacetyl)-3-phenylphenyl]ethanone
CID 173305848
barium(2+);3-phenylphthalate
CID 141391844
2-oxo-2-(2-phenylphenyl)acetyl chloride
CID 87185845
2,6-dimethoxy-3-phenylbenzoyl chloride
CID 141166869

Frequently Asked Questions

What is the IUPAC name of CID 166096858?
The IUPAC name of CID 166096858 (CID 166096858) is not available.
What is the SMILES notation for CID 166096858?
The canonical SMILES for CID 166096858 is [B]c1cccc(-c2ccccc2)c1C(=O)Cl.
What is the InChIKey of CID 166096858?
The InChIKey is FFSYRJVPIBNQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BClO/c14-11-8-4-7-10(12(11)13(15)16)9-5-2-1-3-6-9/h1-8H.
What are the key properties of CID 166096858?
CID 166096858 has a molecular weight of 226.47 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166096858 is sourced from PubChem (CID 166096858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).