CID 59894269

C11H22BNO2 — CID 59894269

IUPAC—
SMILES[B]CCC(C)C(O)COC1CNC(C)C1
InChIInChI=1S/C11H22BNO2/c1-8(3-4-12)11(14)7-15-10-5-9(2)13-6-10/h8-11,13-14H,3-7H2,1-2H3
InChIKeyDQNQAEHLMTVFKM-UHFFFAOYSA-N
MW211.11 g/mol
LogP0.73
Rot. Bonds6

About CID 59894269

CID 59894269 (PubChem CID 59894269) has the molecular formula C11H22BNO2 and a molecular weight of 211.11 g/mol.

Molecular Properties

Compound NameCID 59894269
PubChem CID59894269
Molecular FormulaC11H22BNO2
Molecular Weight211.11 g/mol
Exact Mass211.17
IUPAC Name—
SMILES[B]CCC(C)C(O)COC1CNC(C)C1
InChIInChI=1S/C11H22BNO2/c1-8(3-4-12)11(14)7-15-10-5-9(2)13-6-10/h8-11,13-14H,3-7H2,1-2H3
InChIKeyDQNQAEHLMTVFKM-UHFFFAOYSA-N
XLogP0.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.11
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 59894269?
The IUPAC name of CID 59894269 (CID 59894269) is not available.
What is the SMILES notation for CID 59894269?
The canonical SMILES for CID 59894269 is [B]CCC(C)C(O)COC1CNC(C)C1.
What is the InChIKey of CID 59894269?
The InChIKey is DQNQAEHLMTVFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BNO2/c1-8(3-4-12)11(14)7-15-10-5-9(2)13-6-10/h8-11,13-14H,3-7H2,1-2H3.
What are the key properties of CID 59894269?
CID 59894269 has a molecular weight of 211.11 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59894269 is sourced from PubChem (CID 59894269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).