CID 165403949

C13H19B4NO — CID 165403949

IUPAC—
SMILES[B]C1([B])CC([B])([B])C2CN(CC3CCOCC3)CC21
InChIInChI=1S/C13H19B4NO/c14-12(15)8-13(16,17)11-7-18(6-10(11)12)5-9-1-3-19-4-2-9/h9-11H,1-8H2
InChIKeyBPSPETJXYKSWOS-UHFFFAOYSA-N
MW248.55 g/mol
LogP0.27
Rot. Bonds2

About CID 165403949

CID 165403949 (PubChem CID 165403949) has the molecular formula C13H19B4NO and a molecular weight of 248.55 g/mol.

Molecular Properties

Compound NameCID 165403949
PubChem CID165403949
Molecular FormulaC13H19B4NO
Molecular Weight248.55 g/mol
Exact Mass249.18
IUPAC Name—
SMILES[B]C1([B])CC([B])([B])C2CN(CC3CCOCC3)CC21
InChIInChI=1S/C13H19B4NO/c14-12(15)8-13(16,17)11-7-18(6-10(11)12)5-9-1-3-19-4-2-9/h9-11H,1-8H2
InChIKeyBPSPETJXYKSWOS-UHFFFAOYSA-N
XLogP0.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 165403949?
The IUPAC name of CID 165403949 (CID 165403949) is not available.
What is the SMILES notation for CID 165403949?
The canonical SMILES for CID 165403949 is [B]C1([B])CC([B])([B])C2CN(CC3CCOCC3)CC21.
What is the InChIKey of CID 165403949?
The InChIKey is BPSPETJXYKSWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19B4NO/c14-12(15)8-13(16,17)11-7-18(6-10(11)12)5-9-1-3-19-4-2-9/h9-11H,1-8H2.
What are the key properties of CID 165403949?
CID 165403949 has a molecular weight of 248.55 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165403949 is sourced from PubChem (CID 165403949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).