CID 58338156

C7H5BClN3 — CID 58338156

IUPAC—
SMILES[B]Cn1ccc2c(Cl)ncnc21
InChIInChI=1S/C7H5BClN3/c8-3-12-2-1-5-6(9)10-4-11-7(5)12/h1-2,4H,3H2
InChIKeyZKOSRXZQMQJQIL-UHFFFAOYSA-N
MW177.40 g/mol
LogP1.21
Rot. Bonds1

About CID 58338156

CID 58338156 (PubChem CID 58338156) has the molecular formula C7H5BClN3 and a molecular weight of 177.40 g/mol.

Molecular Properties

Compound NameCID 58338156
PubChem CID58338156
Molecular FormulaC7H5BClN3
Molecular Weight177.40 g/mol
Exact Mass177.03
IUPAC Name—
SMILES[B]Cn1ccc2c(Cl)ncnc21
InChIInChI=1S/C7H5BClN3/c8-3-12-2-1-5-6(9)10-4-11-7(5)12/h1-2,4H,3H2
InChIKeyZKOSRXZQMQJQIL-UHFFFAOYSA-N
XLogP1.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.40
LogP ≤ 51.21
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 58338156?
The IUPAC name of CID 58338156 (CID 58338156) is not available.
What is the SMILES notation for CID 58338156?
The canonical SMILES for CID 58338156 is [B]Cn1ccc2c(Cl)ncnc21.
What is the InChIKey of CID 58338156?
The InChIKey is ZKOSRXZQMQJQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClN3/c8-3-12-2-1-5-6(9)10-4-11-7(5)12/h1-2,4H,3H2.
What are the key properties of CID 58338156?
CID 58338156 has a molecular weight of 177.40 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58338156 is sourced from PubChem (CID 58338156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).