CID 87631272

C8H21BO2 — CID 87631272

IUPAC—
SMILESCO.CO.[B]C(C)(C)C(C)C
InChIInChI=1S/C6H13B.2CH4O/c1-5(2)6(3,4)7;2*1-2/h5H,1-4H3;2*2H,1H3
InChIKeyKELQJPAUYCYLFQ-UHFFFAOYSA-N
MW160.07 g/mol
LogP1.23
Rot. Bonds1

About CID 87631272

CID 87631272 (PubChem CID 87631272) has the molecular formula C8H21BO2 and a molecular weight of 160.07 g/mol.

Molecular Properties

Compound NameCID 87631272
PubChem CID87631272
Molecular FormulaC8H21BO2
Molecular Weight160.07 g/mol
Exact Mass160.16
IUPAC Name—
SMILESCO.CO.[B]C(C)(C)C(C)C
InChIInChI=1S/C6H13B.2CH4O/c1-5(2)6(3,4)7;2*1-2/h5H,1-4H3;2*2H,1H3
InChIKeyKELQJPAUYCYLFQ-UHFFFAOYSA-N
XLogP1.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.07
LogP ≤ 51.23
H-Bond Donors ≤ 52
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 87631272?
The IUPAC name of CID 87631272 (CID 87631272) is not available.
What is the SMILES notation for CID 87631272?
The canonical SMILES for CID 87631272 is CO.CO.[B]C(C)(C)C(C)C.
What is the InChIKey of CID 87631272?
The InChIKey is KELQJPAUYCYLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13B.2CH4O/c1-5(2)6(3,4)7;2*1-2/h5H,1-4H3;2*2H,1H3.
What are the key properties of CID 87631272?
CID 87631272 has a molecular weight of 160.07 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87631272 is sourced from PubChem (CID 87631272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).