CID 89411832

C10H7BO2 — CID 89411832

IUPAC—
SMILES[B]c1ccc(C#CC(=O)OC)cc1
InChIInChI=1S/C10H7BO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,1H3
InChIKeyCSKOLLCXOHGVHX-UHFFFAOYSA-N
MW169.98 g/mol
LogP0.00
Rot. Bonds

About CID 89411832

CID 89411832 (PubChem CID 89411832) has the molecular formula C10H7BO2 and a molecular weight of 169.98 g/mol.

Molecular Properties

Compound NameCID 89411832
PubChem CID89411832
Molecular FormulaC10H7BO2
Molecular Weight169.98 g/mol
Exact Mass170.05
IUPAC Name—
SMILES[B]c1ccc(C#CC(=O)OC)cc1
InChIInChI=1S/C10H7BO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,1H3
InChIKeyCSKOLLCXOHGVHX-UHFFFAOYSA-N
XLogP0.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.98
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89411832?
The IUPAC name of CID 89411832 (CID 89411832) is not available.
What is the SMILES notation for CID 89411832?
The canonical SMILES for CID 89411832 is [B]c1ccc(C#CC(=O)OC)cc1.
What is the InChIKey of CID 89411832?
The InChIKey is CSKOLLCXOHGVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,1H3.
What are the key properties of CID 89411832?
CID 89411832 has a molecular weight of 169.98 g/mol, XLogP of 0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89411832 is sourced from PubChem (CID 89411832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).