1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane

C9H9Br — CID 14662039

IUPAC1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane
SMILESBrC#CC12C3CCCC1C32
InChIInChI=1S/C9H9Br/c10-5-4-9-6-2-1-3-7(9)8(6)9/h6-8H,1-3H2
InChIKeyCSQRUTHRVUXXGV-UHFFFAOYSA-N
MW197.07 g/mol
LogP2.39
Rot. Bonds

About 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane

1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane (PubChem CID 14662039) has the molecular formula C9H9Br and a molecular weight of 197.07 g/mol. Its IUPAC name is 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane.

Molecular Properties

Compound Name1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane
PubChem CID14662039
Molecular FormulaC9H9Br
Molecular Weight197.07 g/mol
Exact Mass195.99
IUPAC Name1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane
SMILESBrC#CC12C3CCCC1C32
InChIInChI=1S/C9H9Br/c10-5-4-9-6-2-1-3-7(9)8(6)9/h6-8H,1-3H2
InChIKeyCSQRUTHRVUXXGV-UHFFFAOYSA-N
XLogP2.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Ethynyltricyclo[4.1.0.02,7]heptane
CID 14662038
1,7-Diethynyltricyclo[4.1.0.02,7]heptane
CID 14662044
1-Hex-1-ynyltricyclo[4.1.0.02,7]heptane
CID 15758535
1-(3,3-Dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 15758536
1-(3,3-Dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane
CID 15758538
1-(Prop-1-yn-1-yl)tricyclo[4.1.0.0~2,7~]heptane
CID 45079181
1-Bromo-7-hex-1-ynyltricyclo[4.1.0.02,7]heptane
CID 101915082
1-Bromo-7-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 101915083
1-Ethynyl-7-hex-1-ynyltricyclo[4.1.0.02,7]heptane
CID 101915092
1,7-Bis(hex-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 101915093
1,7-Bis(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 101915094
1-But-1-ynyltricyclo[4.1.0.02,7]heptane
CID 101915095

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane?
The IUPAC name of 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane (CID 14662039) is 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane.
What is the SMILES notation for 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane?
The canonical SMILES for 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane is BrC#CC12C3CCCC1C32.
What is the InChIKey of 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane?
The InChIKey is CSQRUTHRVUXXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br/c10-5-4-9-6-2-1-3-7(9)8(6)9/h6-8H,1-3H2.
What are the key properties of 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane?
1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane has a molecular weight of 197.07 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethynyl)tricyclo[4.1.0.02,7]heptane is sourced from PubChem (CID 14662039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).