2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene

C10H7Br2Cl — CID 170467139

IUPAC2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
SMILESClc1ccc(C#CCCBr)c(Br)c1
InChIInChI=1S/C10H7Br2Cl/c11-6-2-1-3-8-4-5-9(13)7-10(8)12/h4-5,7H,2,6H2
InChIKeyBQVATHKDPGSMGL-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.24
Rot. Bonds1

About 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene

2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene (PubChem CID 170467139) has the molecular formula C10H7Br2Cl and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene.

Molecular Properties

Compound Name2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
PubChem CID170467139
Molecular FormulaC10H7Br2Cl
Molecular Weight322.43 g/mol
Exact Mass319.86
IUPAC Name2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
SMILESClc1ccc(C#CCCBr)c(Br)c1
InChIInChI=1S/C10H7Br2Cl/c11-6-2-1-3-8-4-5-9(13)7-10(8)12/h4-5,7H,2,6H2
InChIKeyBQVATHKDPGSMGL-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.24
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

[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
CID 170465951
2-(4-bromobut-1-ynyl)-4-chlorobenzoic acid
CID 170466342
2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene
CID 164518667
3-(2-bromo-4-chlorophenyl)prop-2-ynoxy-tert-butyl-dimethylsilane
CID 155571683
1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
CID 170466940
4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
CID 170466747
1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene
CID 22927093
3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
CID 170465817
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757
1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170466942
3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
CID 170465970
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene?
The IUPAC name of 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene (CID 170467139) is 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene.
What is the SMILES notation for 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene?
The canonical SMILES for 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene is Clc1ccc(C#CCCBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene?
The InChIKey is BQVATHKDPGSMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2Cl/c11-6-2-1-3-8-4-5-9(13)7-10(8)12/h4-5,7H,2,6H2.
What are the key properties of 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene?
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene has a molecular weight of 322.43 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene is sourced from PubChem (CID 170467139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).