CID 164906500

C8H5BClN — CID 164906500

IUPAC—
SMILES[B]c1cc(Cl)cc(C#N)c1C
InChIInChI=1S/C8H5BClN/c1-5-6(4-11)2-7(10)3-8(5)9/h2-3H,1H3
InChIKeyOKYOFTQCQYDZBG-UHFFFAOYSA-N
MW161.40 g/mol
LogP1.31
Rot. Bonds

About CID 164906500

CID 164906500 (PubChem CID 164906500) has the molecular formula C8H5BClN and a molecular weight of 161.40 g/mol.

Molecular Properties

Compound NameCID 164906500
PubChem CID164906500
Molecular FormulaC8H5BClN
Molecular Weight161.40 g/mol
Exact Mass161.02
IUPAC Name—
SMILES[B]c1cc(Cl)cc(C#N)c1C
InChIInChI=1S/C8H5BClN/c1-5-6(4-11)2-7(10)3-8(5)9/h2-3H,1H3
InChIKeyOKYOFTQCQYDZBG-UHFFFAOYSA-N
XLogP1.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.40
LogP ≤ 51.31
H-Bond Donors ≤ 50
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 164906500?
The IUPAC name of CID 164906500 (CID 164906500) is not available.
What is the SMILES notation for CID 164906500?
The canonical SMILES for CID 164906500 is [B]c1cc(Cl)cc(C#N)c1C.
What is the InChIKey of CID 164906500?
The InChIKey is OKYOFTQCQYDZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BClN/c1-5-6(4-11)2-7(10)3-8(5)9/h2-3H,1H3.
What are the key properties of CID 164906500?
CID 164906500 has a molecular weight of 161.40 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164906500 is sourced from PubChem (CID 164906500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).