1-bromohepta-1,3,5-triyne

C7H3Br — CID 20735643

IUPAC1-bromohepta-1,3,5-triyne
SMILESCC#CC#CC#CBr
InChIInChI=1S/C7H3Br/c1-2-3-4-5-6-7-8/h1H3
InChIKeyWKXVRJDZQGMLIA-UHFFFAOYSA-N
MW167.00 g/mol
LogP1.37
Rot. Bonds

About 1-bromohepta-1,3,5-triyne

1-bromohepta-1,3,5-triyne (PubChem CID 20735643) has the molecular formula C7H3Br and a molecular weight of 167.00 g/mol. Its IUPAC name is 1-bromohepta-1,3,5-triyne.

Molecular Properties

Compound Name1-bromohepta-1,3,5-triyne
PubChem CID20735643
Molecular FormulaC7H3Br
Molecular Weight167.00 g/mol
Exact Mass165.94
IUPAC Name1-bromohepta-1,3,5-triyne
SMILESCC#CC#CC#CBr
InChIInChI=1S/C7H3Br/c1-2-3-4-5-6-7-8/h1H3
InChIKeyWKXVRJDZQGMLIA-UHFFFAOYSA-N
XLogP1.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.00
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromohepta-1,3,5-triyne?
The IUPAC name of 1-bromohepta-1,3,5-triyne (CID 20735643) is 1-bromohepta-1,3,5-triyne.
What is the SMILES notation for 1-bromohepta-1,3,5-triyne?
The canonical SMILES for 1-bromohepta-1,3,5-triyne is CC#CC#CC#CBr.
What is the InChIKey of 1-bromohepta-1,3,5-triyne?
The InChIKey is WKXVRJDZQGMLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br/c1-2-3-4-5-6-7-8/h1H3.
What are the key properties of 1-bromohepta-1,3,5-triyne?
1-bromohepta-1,3,5-triyne has a molecular weight of 167.00 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohepta-1,3,5-triyne is sourced from PubChem (CID 20735643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).