1-bromo-4-(4-bromobut-1-ynyl)benzene

C10H8Br2 — CID 170467111

IUPAC1-bromo-4-(4-bromobut-1-ynyl)benzene
SMILESBrCCC#Cc1ccc(Br)cc1
InChIInChI=1S/C10H8Br2/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7H,2,8H2
InChIKeyQIHNBKLTOCFHGL-UHFFFAOYSA-N
MW287.98 g/mol
LogP3.59
Rot. Bonds1

About 1-bromo-4-(4-bromobut-1-ynyl)benzene

1-bromo-4-(4-bromobut-1-ynyl)benzene (PubChem CID 170467111) has the molecular formula C10H8Br2 and a molecular weight of 287.98 g/mol. Its IUPAC name is 1-bromo-4-(4-bromobut-1-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(4-bromobut-1-ynyl)benzene
PubChem CID170467111
Molecular FormulaC10H8Br2
Molecular Weight287.98 g/mol
Exact Mass285.90
IUPAC Name1-bromo-4-(4-bromobut-1-ynyl)benzene
SMILESBrCCC#Cc1ccc(Br)cc1
InChIInChI=1S/C10H8Br2/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7H,2,8H2
InChIKeyQIHNBKLTOCFHGL-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.98
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)prop-2-yne-1-thiol
CID 169487574
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
CID 122449091
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170466552
1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene
CID 87702091
2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
CID 170466677
1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
CID 170466655
4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
CID 170467136
4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
1-[3-(4-bromophenyl)prop-2-ynyl]cyclopentan-1-ol
CID 126847551

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromobut-1-ynyl)benzene?
The IUPAC name of 1-bromo-4-(4-bromobut-1-ynyl)benzene (CID 170467111) is 1-bromo-4-(4-bromobut-1-ynyl)benzene.
What is the SMILES notation for 1-bromo-4-(4-bromobut-1-ynyl)benzene?
The canonical SMILES for 1-bromo-4-(4-bromobut-1-ynyl)benzene is BrCCC#Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(4-bromobut-1-ynyl)benzene?
The InChIKey is QIHNBKLTOCFHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7H,2,8H2.
What are the key properties of 1-bromo-4-(4-bromobut-1-ynyl)benzene?
1-bromo-4-(4-bromobut-1-ynyl)benzene has a molecular weight of 287.98 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromobut-1-ynyl)benzene is sourced from PubChem (CID 170467111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).