CID 89228405

C11H10BN — CID 89228405

IUPAC—
SMILES[B]c1ccc2nc(CC)ccc2c1
InChIInChI=1S/C11H10BN/c1-2-10-5-3-8-7-9(12)4-6-11(8)13-10/h3-7H,2H2,1H3
InChIKeyNASSTCXFFBVKAC-UHFFFAOYSA-N
MW167.02 g/mol
LogP1.59
Rot. Bonds1

About CID 89228405

CID 89228405 (PubChem CID 89228405) has the molecular formula C11H10BN and a molecular weight of 167.02 g/mol.

Molecular Properties

Compound NameCID 89228405
PubChem CID89228405
Molecular FormulaC11H10BN
Molecular Weight167.02 g/mol
Exact Mass167.09
IUPAC Name—
SMILES[B]c1ccc2nc(CC)ccc2c1
InChIInChI=1S/C11H10BN/c1-2-10-5-3-8-7-9(12)4-6-11(8)13-10/h3-7H,2H2,1H3
InChIKeyNASSTCXFFBVKAC-UHFFFAOYSA-N
XLogP1.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.02
LogP ≤ 51.59
H-Bond Donors ≤ 50
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 89228405?
The IUPAC name of CID 89228405 (CID 89228405) is not available.
What is the SMILES notation for CID 89228405?
The canonical SMILES for CID 89228405 is [B]c1ccc2nc(CC)ccc2c1.
What is the InChIKey of CID 89228405?
The InChIKey is NASSTCXFFBVKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BN/c1-2-10-5-3-8-7-9(12)4-6-11(8)13-10/h3-7H,2H2,1H3.
What are the key properties of CID 89228405?
CID 89228405 has a molecular weight of 167.02 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89228405 is sourced from PubChem (CID 89228405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).