CID 66743702

C18H13BNO — CID 66743702

IUPAC—
SMILESO[B]c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C18H13BNO/c21-19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-12,21H
InChIKeyDYQDJYILAHYXNH-UHFFFAOYSA-N
MW270.12 g/mol
LogP3.02
Rot. Bonds2

About CID 66743702

CID 66743702 (PubChem CID 66743702) has the molecular formula C18H13BNO and a molecular weight of 270.12 g/mol.

Molecular Properties

Compound NameCID 66743702
PubChem CID66743702
Molecular FormulaC18H13BNO
Molecular Weight270.12 g/mol
Exact Mass270.11
IUPAC Name—
SMILESO[B]c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C18H13BNO/c21-19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-12,21H
InChIKeyDYQDJYILAHYXNH-UHFFFAOYSA-N
XLogP3.02
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 66743702?
The IUPAC name of CID 66743702 (CID 66743702) is not available.
What is the SMILES notation for CID 66743702?
The canonical SMILES for CID 66743702 is O[B]c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of CID 66743702?
The InChIKey is DYQDJYILAHYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BNO/c21-19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-12,21H.
What are the key properties of CID 66743702?
CID 66743702 has a molecular weight of 270.12 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66743702 is sourced from PubChem (CID 66743702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).