CID 88883225

C6H7BO — CID 88883225

IUPAC—
SMILES[B]C1=C(C)CCC1=O
InChIInChI=1S/C6H7BO/c1-4-2-3-5(8)6(4)7/h2-3H2,1H3
InChIKeySEPBPLGGYBDJQT-UHFFFAOYSA-N
MW105.93 g/mol
LogP0.79
Rot. Bonds

About CID 88883225

CID 88883225 (PubChem CID 88883225) has the molecular formula C6H7BO and a molecular weight of 105.93 g/mol.

Molecular Properties

Compound NameCID 88883225
PubChem CID88883225
Molecular FormulaC6H7BO
Molecular Weight105.93 g/mol
Exact Mass106.06
IUPAC Name—
SMILES[B]C1=C(C)CCC1=O
InChIInChI=1S/C6H7BO/c1-4-2-3-5(8)6(4)7/h2-3H2,1H3
InChIKeySEPBPLGGYBDJQT-UHFFFAOYSA-N
XLogP0.79
TPSA17.07 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 ≤ 50.79
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 88883225?
The IUPAC name of CID 88883225 (CID 88883225) is not available.
What is the SMILES notation for CID 88883225?
The canonical SMILES for CID 88883225 is [B]C1=C(C)CCC1=O.
What is the InChIKey of CID 88883225?
The InChIKey is SEPBPLGGYBDJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO/c1-4-2-3-5(8)6(4)7/h2-3H2,1H3.
What are the key properties of CID 88883225?
CID 88883225 has a molecular weight of 105.93 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88883225 is sourced from PubChem (CID 88883225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).