CID 88913583

C11H11BO — CID 88913583

IUPAC—
SMILES[B]c1cccc2c1CC(=O)CCC2
InChIInChI=1S/C11H11BO/c12-11-6-2-4-8-3-1-5-9(13)7-10(8)11/h2,4,6H,1,3,5,7H2
InChIKeyQYQKWAGDQVGSGS-UHFFFAOYSA-N
MW170.02 g/mol
LogP0.93
Rot. Bonds

About CID 88913583

CID 88913583 (PubChem CID 88913583) has the molecular formula C11H11BO and a molecular weight of 170.02 g/mol.

Molecular Properties

Compound NameCID 88913583
PubChem CID88913583
Molecular FormulaC11H11BO
Molecular Weight170.02 g/mol
Exact Mass170.09
IUPAC Name—
SMILES[B]c1cccc2c1CC(=O)CCC2
InChIInChI=1S/C11H11BO/c12-11-6-2-4-8-3-1-5-9(13)7-10(8)11/h2,4,6H,1,3,5,7H2
InChIKeyQYQKWAGDQVGSGS-UHFFFAOYSA-N
XLogP0.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.02
LogP ≤ 50.93
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 88913583?
The IUPAC name of CID 88913583 (CID 88913583) is not available.
What is the SMILES notation for CID 88913583?
The canonical SMILES for CID 88913583 is [B]c1cccc2c1CC(=O)CCC2.
What is the InChIKey of CID 88913583?
The InChIKey is QYQKWAGDQVGSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BO/c12-11-6-2-4-8-3-1-5-9(13)7-10(8)11/h2,4,6H,1,3,5,7H2.
What are the key properties of CID 88913583?
CID 88913583 has a molecular weight of 170.02 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88913583 is sourced from PubChem (CID 88913583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).