1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene

C13H8Br- — CID 134857593

IUPAC1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene
SMILESBrc1ccc(C#Cc2ccc[cH-]2)cc1
InChIInChI=1S/C13H8Br/c14-13-9-7-12(8-10-13)6-5-11-3-1-2-4-11/h1-4,7-10H/q-1
InChIKeyJUDNQASIAGPLAY-UHFFFAOYSA-N
MW244.11 g/mol
LogP3.57
Rot. Bonds

About 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene

1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene (PubChem CID 134857593) has the molecular formula C13H8Br- and a molecular weight of 244.11 g/mol. Its IUPAC name is 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene
PubChem CID134857593
Molecular FormulaC13H8Br-
Molecular Weight244.11 g/mol
Exact Mass242.98
IUPAC Name1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene
SMILESBrc1ccc(C#Cc2ccc[cH-]2)cc1
InChIInChI=1S/C13H8Br/c14-13-9-7-12(8-10-13)6-5-11-3-1-2-4-11/h1-4,7-10H/q-1
InChIKeyJUDNQASIAGPLAY-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene
CID 141228523
7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole
CID 134972904
CID 164681430
CID 164681430
azane;1,4-dibromobenzene
CID 175259215
cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene
CID 160569837
1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)
CID 160778051
2-[2-(4-bromophenyl)ethynyl]thiophene
CID 691687
1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
CID 159508777
CID 139241632
CID 139241632
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-bromo-4-(4-prop-1-ynylphenyl)benzene
CID 19013796

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene?
The IUPAC name of 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene (CID 134857593) is 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene?
The canonical SMILES for 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene is Brc1ccc(C#Cc2ccc[cH-]2)cc1.
What is the InChIKey of 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene?
The InChIKey is JUDNQASIAGPLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br/c14-13-9-7-12(8-10-13)6-5-11-3-1-2-4-11/h1-4,7-10H/q-1.
What are the key properties of 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene?
1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene has a molecular weight of 244.11 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene is sourced from PubChem (CID 134857593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).