CID 89393220

C12H9BClFN2O — CID 89393220

IUPAC—
SMILES[B]c1cnc(N)c(OCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C12H9BClFN2O/c13-8-3-11(12(16)17-5-8)18-6-7-1-2-9(15)4-10(7)14/h1-5H,6H2,(H2,16,17)
InChIKeySGJVXUYDCIKQAY-UHFFFAOYSA-N
MW262.48 g/mol
LogP1.83
Rot. Bonds3

About CID 89393220

CID 89393220 (PubChem CID 89393220) has the molecular formula C12H9BClFN2O and a molecular weight of 262.48 g/mol.

Molecular Properties

Compound NameCID 89393220
PubChem CID89393220
Molecular FormulaC12H9BClFN2O
Molecular Weight262.48 g/mol
Exact Mass262.05
IUPAC Name—
SMILES[B]c1cnc(N)c(OCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C12H9BClFN2O/c13-8-3-11(12(16)17-5-8)18-6-7-1-2-9(15)4-10(7)14/h1-5H,6H2,(H2,16,17)
InChIKeySGJVXUYDCIKQAY-UHFFFAOYSA-N
XLogP1.83
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89393220?
The IUPAC name of CID 89393220 (CID 89393220) is not available.
What is the SMILES notation for CID 89393220?
The canonical SMILES for CID 89393220 is [B]c1cnc(N)c(OCc2ccc(F)cc2Cl)c1.
What is the InChIKey of CID 89393220?
The InChIKey is SGJVXUYDCIKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BClFN2O/c13-8-3-11(12(16)17-5-8)18-6-7-1-2-9(15)4-10(7)14/h1-5H,6H2,(H2,16,17).
What are the key properties of CID 89393220?
CID 89393220 has a molecular weight of 262.48 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89393220 is sourced from PubChem (CID 89393220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).