CID 166075886

C13H28BNO2 — CID 166075886

IUPAC—
SMILESCC.CC(C)(O)C(C)(C)O.[B]C1=CCNCC1
InChIInChI=1S/C6H14O2.C5H8BN.C2H6/c1-5(2,7)6(3,4)8;6-5-1-3-7-4-2-5;1-2/h7-8H,1-4H3;1,7H,2-4H2;1-2H3
InChIKeyZCVHJDBUNLRCLA-UHFFFAOYSA-N
MW241.18 g/mol
LogP1.59
Rot. Bonds1

About CID 166075886

CID 166075886 (PubChem CID 166075886) has the molecular formula C13H28BNO2 and a molecular weight of 241.18 g/mol.

Molecular Properties

Compound NameCID 166075886
PubChem CID166075886
Molecular FormulaC13H28BNO2
Molecular Weight241.18 g/mol
Exact Mass241.22
IUPAC Name—
SMILESCC.CC(C)(O)C(C)(C)O.[B]C1=CCNCC1
InChIInChI=1S/C6H14O2.C5H8BN.C2H6/c1-5(2,7)6(3,4)8;6-5-1-3-7-4-2-5;1-2/h7-8H,1-4H3;1,7H,2-4H2;1-2H3
InChIKeyZCVHJDBUNLRCLA-UHFFFAOYSA-N
XLogP1.59
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 51.59
H-Bond Donors ≤ 53
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 166075886?
The IUPAC name of CID 166075886 (CID 166075886) is not available.
What is the SMILES notation for CID 166075886?
The canonical SMILES for CID 166075886 is CC.CC(C)(O)C(C)(C)O.[B]C1=CCNCC1.
What is the InChIKey of CID 166075886?
The InChIKey is ZCVHJDBUNLRCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C5H8BN.C2H6/c1-5(2,7)6(3,4)8;6-5-1-3-7-4-2-5;1-2/h7-8H,1-4H3;1,7H,2-4H2;1-2H3.
What are the key properties of CID 166075886?
CID 166075886 has a molecular weight of 241.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166075886 is sourced from PubChem (CID 166075886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).