CID 87095931

C6H5BClN — CID 87095931

IUPAC—
SMILES[B]Nc1ccccc1Cl
InChIInChI=1S/C6H5BClN/c7-9-6-4-2-1-3-5(6)8/h1-4,9H
InChIKeyUSIXPTYTKYECAO-UHFFFAOYSA-N
MW137.38 g/mol
LogP1.84
Rot. Bonds1

About CID 87095931

CID 87095931 (PubChem CID 87095931) has the molecular formula C6H5BClN and a molecular weight of 137.38 g/mol.

Molecular Properties

Compound NameCID 87095931
PubChem CID87095931
Molecular FormulaC6H5BClN
Molecular Weight137.38 g/mol
Exact Mass137.02
IUPAC Name—
SMILES[B]Nc1ccccc1Cl
InChIInChI=1S/C6H5BClN/c7-9-6-4-2-1-3-5(6)8/h1-4,9H
InChIKeyUSIXPTYTKYECAO-UHFFFAOYSA-N
XLogP1.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87095931?
The IUPAC name of CID 87095931 (CID 87095931) is not available.
What is the SMILES notation for CID 87095931?
The canonical SMILES for CID 87095931 is [B]Nc1ccccc1Cl.
What is the InChIKey of CID 87095931?
The InChIKey is USIXPTYTKYECAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BClN/c7-9-6-4-2-1-3-5(6)8/h1-4,9H.
What are the key properties of CID 87095931?
CID 87095931 has a molecular weight of 137.38 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87095931 is sourced from PubChem (CID 87095931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).