CID 88855357

C6H12B2NO — CID 88855357

IUPAC—
SMILES[B][B]N(C)COC(=C)CC
InChIInChI=1S/C6H12B2NO/c1-4-6(2)10-5-9(3)8-7/h2,4-5H2,1,3H3
InChIKeyAXBJFOJIYSYSHT-UHFFFAOYSA-N
MW135.79 g/mol
LogP0.52
Rot. Bonds5

About CID 88855357

CID 88855357 (PubChem CID 88855357) has the molecular formula C6H12B2NO and a molecular weight of 135.79 g/mol.

Molecular Properties

Compound NameCID 88855357
PubChem CID88855357
Molecular FormulaC6H12B2NO
Molecular Weight135.79 g/mol
Exact Mass136.11
IUPAC Name—
SMILES[B][B]N(C)COC(=C)CC
InChIInChI=1S/C6H12B2NO/c1-4-6(2)10-5-9(3)8-7/h2,4-5H2,1,3H3
InChIKeyAXBJFOJIYSYSHT-UHFFFAOYSA-N
XLogP0.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.79
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 88855357?
The IUPAC name of CID 88855357 (CID 88855357) is not available.
What is the SMILES notation for CID 88855357?
The canonical SMILES for CID 88855357 is [B][B]N(C)COC(=C)CC.
What is the InChIKey of CID 88855357?
The InChIKey is AXBJFOJIYSYSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12B2NO/c1-4-6(2)10-5-9(3)8-7/h2,4-5H2,1,3H3.
What are the key properties of CID 88855357?
CID 88855357 has a molecular weight of 135.79 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88855357 is sourced from PubChem (CID 88855357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).