CID 57306206

C12H8BCl2O — CID 57306206

IUPAC—
SMILESClc1ccc([B]Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H8BCl2O/c14-10-3-1-9(2-4-10)13-16-12-7-5-11(15)6-8-12/h1-8H
InChIKeyNUFJEZHNUGOJMR-UHFFFAOYSA-N
MW249.91 g/mol
LogP3.32
Rot. Bonds3

About CID 57306206

CID 57306206 (PubChem CID 57306206) has the molecular formula C12H8BCl2O and a molecular weight of 249.91 g/mol.

Molecular Properties

Compound NameCID 57306206
PubChem CID57306206
Molecular FormulaC12H8BCl2O
Molecular Weight249.91 g/mol
Exact Mass249.00
IUPAC Name—
SMILESClc1ccc([B]Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H8BCl2O/c14-10-3-1-9(2-4-10)13-16-12-7-5-11(15)6-8-12/h1-8H
InChIKeyNUFJEZHNUGOJMR-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.91
LogP ≤ 53.32
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 57306206?
The IUPAC name of CID 57306206 (CID 57306206) is not available.
What is the SMILES notation for CID 57306206?
The canonical SMILES for CID 57306206 is Clc1ccc([B]Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of CID 57306206?
The InChIKey is NUFJEZHNUGOJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BCl2O/c14-10-3-1-9(2-4-10)13-16-12-7-5-11(15)6-8-12/h1-8H.
What are the key properties of CID 57306206?
CID 57306206 has a molecular weight of 249.91 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57306206 is sourced from PubChem (CID 57306206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).