CID 91400106

C7H12BO+ — CID 91400106

IUPAC—
SMILES[B][C+]1OC(C)(C)C1(C)C
InChIInChI=1S/C7H12BO/c1-6(2)5(8)9-7(6,3)4/h1-4H3/q+1
InChIKeyWCTFMCFTAUEJPW-UHFFFAOYSA-N
MW122.98 g/mol
LogP1.48
Rot. Bonds

About CID 91400106

CID 91400106 (PubChem CID 91400106) has the molecular formula C7H12BO+ and a molecular weight of 122.98 g/mol.

Molecular Properties

Compound NameCID 91400106
PubChem CID91400106
Molecular FormulaC7H12BO+
Molecular Weight122.98 g/mol
Exact Mass123.10
IUPAC Name—
SMILES[B][C+]1OC(C)(C)C1(C)C
InChIInChI=1S/C7H12BO/c1-6(2)5(8)9-7(6,3)4/h1-4H3/q+1
InChIKeyWCTFMCFTAUEJPW-UHFFFAOYSA-N
XLogP1.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.98
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91400106?
The IUPAC name of CID 91400106 (CID 91400106) is not available.
What is the SMILES notation for CID 91400106?
The canonical SMILES for CID 91400106 is [B][C+]1OC(C)(C)C1(C)C.
What is the InChIKey of CID 91400106?
The InChIKey is WCTFMCFTAUEJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BO/c1-6(2)5(8)9-7(6,3)4/h1-4H3/q+1.
What are the key properties of CID 91400106?
CID 91400106 has a molecular weight of 122.98 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91400106 is sourced from PubChem (CID 91400106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).