CID 89029471

C8H7BO — CID 89029471

IUPAC—
SMILES[B]c1ccc(C=O)c(C)c1
InChIInChI=1S/C8H7BO/c1-6-4-8(9)3-2-7(6)5-10/h2-5H,1H3
InChIKeyGLSPDOQZOVTSLI-UHFFFAOYSA-N
MW129.95 g/mol
LogP0.60
Rot. Bonds1

About CID 89029471

CID 89029471 (PubChem CID 89029471) has the molecular formula C8H7BO and a molecular weight of 129.95 g/mol.

Molecular Properties

Compound NameCID 89029471
PubChem CID89029471
Molecular FormulaC8H7BO
Molecular Weight129.95 g/mol
Exact Mass130.06
IUPAC Name—
SMILES[B]c1ccc(C=O)c(C)c1
InChIInChI=1S/C8H7BO/c1-6-4-8(9)3-2-7(6)5-10/h2-5H,1H3
InChIKeyGLSPDOQZOVTSLI-UHFFFAOYSA-N
XLogP0.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.95
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89029471?
The IUPAC name of CID 89029471 (CID 89029471) is not available.
What is the SMILES notation for CID 89029471?
The canonical SMILES for CID 89029471 is [B]c1ccc(C=O)c(C)c1.
What is the InChIKey of CID 89029471?
The InChIKey is GLSPDOQZOVTSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO/c1-6-4-8(9)3-2-7(6)5-10/h2-5H,1H3.
What are the key properties of CID 89029471?
CID 89029471 has a molecular weight of 129.95 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89029471 is sourced from PubChem (CID 89029471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).