9-but-1-ynyl-9-borabicyclo[3.3.1]nonane

C12H19B — CID 5326198

IUPAC9-but-1-ynyl-9-borabicyclo[3.3.1]nonane
SMILESCCC#CB1C2CCCC1CCC2
InChIInChI=1S/C12H19B/c1-2-3-10-13-11-6-4-7-12(13)9-5-8-11/h11-12H,2,4-9H2,1H3
InChIKeyAJFSCJAFPCNKTE-UHFFFAOYSA-N
MW174.10 g/mol
LogP3.54
Rot. Bonds

About 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane

9-but-1-ynyl-9-borabicyclo[3.3.1]nonane (PubChem CID 5326198) has the molecular formula C12H19B and a molecular weight of 174.10 g/mol. Its IUPAC name is 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-but-1-ynyl-9-borabicyclo[3.3.1]nonane
PubChem CID5326198
Molecular FormulaC12H19B
Molecular Weight174.10 g/mol
Exact Mass174.16
IUPAC Name9-but-1-ynyl-9-borabicyclo[3.3.1]nonane
SMILESCCC#CB1C2CCCC1CCC2
InChIInChI=1S/C12H19B/c1-2-3-10-13-11-6-4-7-12(13)9-5-8-11/h11-12H,2,4-9H2,1H3
InChIKeyAJFSCJAFPCNKTE-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.10
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane (CID 5326198) is 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane is CCC#CB1C2CCCC1CCC2.
What is the InChIKey of 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane?
The InChIKey is AJFSCJAFPCNKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19B/c1-2-3-10-13-11-6-4-7-12(13)9-5-8-11/h11-12H,2,4-9H2,1H3.
What are the key properties of 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane?
9-but-1-ynyl-9-borabicyclo[3.3.1]nonane has a molecular weight of 174.10 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-but-1-ynyl-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 5326198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).