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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Related Compounds

icosa-2,4,6,8,10,12,14,16,18-nonayne
CID 22082360
tetratetracontahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126,128,130,132,134,136,138,140,142-henheptacontayne
CID 123192391
octaoctacontahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126,128,130,132,134,136,138,140,142,144,146,148,150,152,154,156,158,160,162,164,166,168,170,172,174,176,178,180,182,184,186-trinonacontayne
CID 123157218
hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 21343619
cyclopropane;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 91199081
1-iodonona-1,3,5,7-tetrayne
CID 126629440
tritriacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131-hexahexacontayne
CID 58354339
octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne
CID 164732425
nona-1,3,5,7-tetrayne
CID 59907654
pentaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83-dotetracontayne
CID 162450541
tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-hexacosayne
CID 20755377
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontayne
CID 21043403

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).