CID 89399008

C6H3BClN3 — CID 89399008

IUPAC—
SMILES[B]c1cnc2c(Cl)nccn12
InChIInChI=1S/C6H3BClN3/c7-4-3-10-6-5(8)9-1-2-11(4)6/h1-3H
InChIKeyBZLFGZMJZWNZGA-UHFFFAOYSA-N
MW163.38 g/mol
LogP0.18
Rot. Bonds

About CID 89399008

CID 89399008 (PubChem CID 89399008) has the molecular formula C6H3BClN3 and a molecular weight of 163.38 g/mol.

Molecular Properties

Compound NameCID 89399008
PubChem CID89399008
Molecular FormulaC6H3BClN3
Molecular Weight163.38 g/mol
Exact Mass163.01
IUPAC Name—
SMILES[B]c1cnc2c(Cl)nccn12
InChIInChI=1S/C6H3BClN3/c7-4-3-10-6-5(8)9-1-2-11(4)6/h1-3H
InChIKeyBZLFGZMJZWNZGA-UHFFFAOYSA-N
XLogP0.18
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.38
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 89399008?
The IUPAC name of CID 89399008 (CID 89399008) is not available.
What is the SMILES notation for CID 89399008?
The canonical SMILES for CID 89399008 is [B]c1cnc2c(Cl)nccn12.
What is the InChIKey of CID 89399008?
The InChIKey is BZLFGZMJZWNZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BClN3/c7-4-3-10-6-5(8)9-1-2-11(4)6/h1-3H.
What are the key properties of CID 89399008?
CID 89399008 has a molecular weight of 163.38 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89399008 is sourced from PubChem (CID 89399008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).