CID 123176042

C13H10BClN2O — CID 123176042

IUPAC—
SMILES[B]c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H10BClN2O/c14-9-2-1-3-12(8-9)17-13(18)16-11-6-4-10(15)5-7-11/h1-8H,(H2,16,17,18)
InChIKeyQLLLWVWGGOIIJV-UHFFFAOYSA-N
MW256.50 g/mol
LogP2.78
Rot. Bonds2

About CID 123176042

CID 123176042 (PubChem CID 123176042) has the molecular formula C13H10BClN2O and a molecular weight of 256.50 g/mol.

Molecular Properties

Compound NameCID 123176042
PubChem CID123176042
Molecular FormulaC13H10BClN2O
Molecular Weight256.50 g/mol
Exact Mass256.06
IUPAC Name—
SMILES[B]c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H10BClN2O/c14-9-2-1-3-12(8-9)17-13(18)16-11-6-4-10(15)5-7-11/h1-8H,(H2,16,17,18)
InChIKeyQLLLWVWGGOIIJV-UHFFFAOYSA-N
XLogP2.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
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 123176042?
The IUPAC name of CID 123176042 (CID 123176042) is not available.
What is the SMILES notation for CID 123176042?
The canonical SMILES for CID 123176042 is [B]c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of CID 123176042?
The InChIKey is QLLLWVWGGOIIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BClN2O/c14-9-2-1-3-12(8-9)17-13(18)16-11-6-4-10(15)5-7-11/h1-8H,(H2,16,17,18).
What are the key properties of CID 123176042?
CID 123176042 has a molecular weight of 256.50 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123176042 is sourced from PubChem (CID 123176042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).