CID 88986772

C11H17B2NO2 — CID 88986772

IUPAC—
SMILES[B]C([B])=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H17B2NO2/c1-11(2,3)16-10(15)14-6-4-8(5-7-14)9(12)13/h4-7H2,1-3H3
InChIKeyXFMITXJBKIBMNJ-UHFFFAOYSA-N
MW216.89 g/mol
LogP1.57
Rot. Bonds

About CID 88986772

CID 88986772 (PubChem CID 88986772) has the molecular formula C11H17B2NO2 and a molecular weight of 216.89 g/mol.

Molecular Properties

Compound NameCID 88986772
PubChem CID88986772
Molecular FormulaC11H17B2NO2
Molecular Weight216.89 g/mol
Exact Mass217.14
IUPAC Name—
SMILES[B]C([B])=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H17B2NO2/c1-11(2,3)16-10(15)14-6-4-8(5-7-14)9(12)13/h4-7H2,1-3H3
InChIKeyXFMITXJBKIBMNJ-UHFFFAOYSA-N
XLogP1.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.89
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88986772?
The IUPAC name of CID 88986772 (CID 88986772) is not available.
What is the SMILES notation for CID 88986772?
The canonical SMILES for CID 88986772 is [B]C([B])=C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of CID 88986772?
The InChIKey is XFMITXJBKIBMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17B2NO2/c1-11(2,3)16-10(15)14-6-4-8(5-7-14)9(12)13/h4-7H2,1-3H3.
What are the key properties of CID 88986772?
CID 88986772 has a molecular weight of 216.89 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88986772 is sourced from PubChem (CID 88986772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).