CID 89343940

C5H3BClN — CID 89343940

IUPAC—
SMILES[B]c1ccc(Cl)cn1
InChIInChI=1S/C5H3BClN/c6-5-2-1-4(7)3-8-5/h1-3H
InChIKeyZDAZIYVCGYUPPG-UHFFFAOYSA-N
MW123.35 g/mol
LogP0.53
Rot. Bonds

About CID 89343940

CID 89343940 (PubChem CID 89343940) has the molecular formula C5H3BClN and a molecular weight of 123.35 g/mol.

Molecular Properties

Compound NameCID 89343940
PubChem CID89343940
Molecular FormulaC5H3BClN
Molecular Weight123.35 g/mol
Exact Mass123.00
IUPAC Name—
SMILES[B]c1ccc(Cl)cn1
InChIInChI=1S/C5H3BClN/c6-5-2-1-4(7)3-8-5/h1-3H
InChIKeyZDAZIYVCGYUPPG-UHFFFAOYSA-N
XLogP0.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.35
LogP ≤ 50.53
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 89343940?
The IUPAC name of CID 89343940 (CID 89343940) is not available.
What is the SMILES notation for CID 89343940?
The canonical SMILES for CID 89343940 is [B]c1ccc(Cl)cn1.
What is the InChIKey of CID 89343940?
The InChIKey is ZDAZIYVCGYUPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BClN/c6-5-2-1-4(7)3-8-5/h1-3H.
What are the key properties of CID 89343940?
CID 89343940 has a molecular weight of 123.35 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89343940 is sourced from PubChem (CID 89343940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).