CID 58933226

C6H7BO — CID 58933226

IUPAC—
SMILES[B]C1(C)C=CC=CO1
InChIInChI=1S/C6H7BO/c1-6(7)4-2-3-5-8-6/h2-5H,1H3
InChIKeyHHKGYHAXBHBDOG-UHFFFAOYSA-N
MW105.93 g/mol
LogP0.97
Rot. Bonds

About CID 58933226

CID 58933226 (PubChem CID 58933226) has the molecular formula C6H7BO and a molecular weight of 105.93 g/mol.

Molecular Properties

Compound NameCID 58933226
PubChem CID58933226
Molecular FormulaC6H7BO
Molecular Weight105.93 g/mol
Exact Mass106.06
IUPAC Name—
SMILES[B]C1(C)C=CC=CO1
InChIInChI=1S/C6H7BO/c1-6(7)4-2-3-5-8-6/h2-5H,1H3
InChIKeyHHKGYHAXBHBDOG-UHFFFAOYSA-N
XLogP0.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.93
LogP ≤ 50.97
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 58933226?
The IUPAC name of CID 58933226 (CID 58933226) is not available.
What is the SMILES notation for CID 58933226?
The canonical SMILES for CID 58933226 is [B]C1(C)C=CC=CO1.
What is the InChIKey of CID 58933226?
The InChIKey is HHKGYHAXBHBDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO/c1-6(7)4-2-3-5-8-6/h2-5H,1H3.
What are the key properties of CID 58933226?
CID 58933226 has a molecular weight of 105.93 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58933226 is sourced from PubChem (CID 58933226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).