CID 89039776

C6H5BClN3O — CID 89039776

IUPAC—
SMILES[B]C(=O)NCc1nccnc1Cl
InChIInChI=1S/C6H5BClN3O/c7-6(12)11-3-4-5(8)10-2-1-9-4/h1-2H,3H2,(H,11,12)
InChIKeyRDSJFDUFRWQLFT-UHFFFAOYSA-N
MW181.39 g/mol
LogP0.51
Rot. Bonds2

About CID 89039776

CID 89039776 (PubChem CID 89039776) has the molecular formula C6H5BClN3O and a molecular weight of 181.39 g/mol.

Molecular Properties

Compound NameCID 89039776
PubChem CID89039776
Molecular FormulaC6H5BClN3O
Molecular Weight181.39 g/mol
Exact Mass181.02
IUPAC Name—
SMILES[B]C(=O)NCc1nccnc1Cl
InChIInChI=1S/C6H5BClN3O/c7-6(12)11-3-4-5(8)10-2-1-9-4/h1-2H,3H2,(H,11,12)
InChIKeyRDSJFDUFRWQLFT-UHFFFAOYSA-N
XLogP0.51
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.39
LogP ≤ 50.51
H-Bond Donors ≤ 51
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 89039776?
The IUPAC name of CID 89039776 (CID 89039776) is not available.
What is the SMILES notation for CID 89039776?
The canonical SMILES for CID 89039776 is [B]C(=O)NCc1nccnc1Cl.
What is the InChIKey of CID 89039776?
The InChIKey is RDSJFDUFRWQLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BClN3O/c7-6(12)11-3-4-5(8)10-2-1-9-4/h1-2H,3H2,(H,11,12).
What are the key properties of CID 89039776?
CID 89039776 has a molecular weight of 181.39 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89039776 is sourced from PubChem (CID 89039776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).