CID 67927607

C14H13BCl — CID 67927607

IUPAC—
SMILESClCc1cccc([B]Cc2ccccc2)c1
InChIInChI=1S/C14H13BCl/c16-11-13-7-4-8-14(9-13)15-10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyCERCLWVMXGPJCO-UHFFFAOYSA-N
MW227.52 g/mol
LogP2.96
Rot. Bonds4

About CID 67927607

CID 67927607 (PubChem CID 67927607) has the molecular formula C14H13BCl and a molecular weight of 227.52 g/mol.

Molecular Properties

Compound NameCID 67927607
PubChem CID67927607
Molecular FormulaC14H13BCl
Molecular Weight227.52 g/mol
Exact Mass227.08
IUPAC Name—
SMILESClCc1cccc([B]Cc2ccccc2)c1
InChIInChI=1S/C14H13BCl/c16-11-13-7-4-8-14(9-13)15-10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyCERCLWVMXGPJCO-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67927607?
The IUPAC name of CID 67927607 (CID 67927607) is not available.
What is the SMILES notation for CID 67927607?
The canonical SMILES for CID 67927607 is ClCc1cccc([B]Cc2ccccc2)c1.
What is the InChIKey of CID 67927607?
The InChIKey is CERCLWVMXGPJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BCl/c16-11-13-7-4-8-14(9-13)15-10-12-5-2-1-3-6-12/h1-9H,10-11H2.
What are the key properties of CID 67927607?
CID 67927607 has a molecular weight of 227.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67927607 is sourced from PubChem (CID 67927607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).