CID 88855401

C7H15B2NO+ — CID 88855401

IUPAC—
SMILES[B][B][N+](C)(C)COC(=C)CC
InChIInChI=1S/C7H15B2NO/c1-5-7(2)11-6-10(3,4)9-8/h2,5-6H2,1,3-4H3/q+1
InChIKeyNZSARHPRLKOHGF-UHFFFAOYSA-N
MW150.83 g/mol
LogP0.66
Rot. Bonds5

About CID 88855401

CID 88855401 (PubChem CID 88855401) has the molecular formula C7H15B2NO+ and a molecular weight of 150.83 g/mol.

Molecular Properties

Compound NameCID 88855401
PubChem CID88855401
Molecular FormulaC7H15B2NO+
Molecular Weight150.83 g/mol
Exact Mass151.13
IUPAC Name—
SMILES[B][B][N+](C)(C)COC(=C)CC
InChIInChI=1S/C7H15B2NO/c1-5-7(2)11-6-10(3,4)9-8/h2,5-6H2,1,3-4H3/q+1
InChIKeyNZSARHPRLKOHGF-UHFFFAOYSA-N
XLogP0.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.83
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88855401?
The IUPAC name of CID 88855401 (CID 88855401) is not available.
What is the SMILES notation for CID 88855401?
The canonical SMILES for CID 88855401 is [B][B][N+](C)(C)COC(=C)CC.
What is the InChIKey of CID 88855401?
The InChIKey is NZSARHPRLKOHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15B2NO/c1-5-7(2)11-6-10(3,4)9-8/h2,5-6H2,1,3-4H3/q+1.
What are the key properties of CID 88855401?
CID 88855401 has a molecular weight of 150.83 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88855401 is sourced from PubChem (CID 88855401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).