1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene

C9H5BrCl2 — CID 22927093

IUPAC1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene
SMILESClc1ccc(C#CCBr)c(Cl)c1
InChIInChI=1S/C9H5BrCl2/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6H,5H2
InChIKeyJPVDJQAQHSDFMV-UHFFFAOYSA-N
MW263.95 g/mol
LogP3.74
Rot. Bonds

About 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene

1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene (PubChem CID 22927093) has the molecular formula C9H5BrCl2 and a molecular weight of 263.95 g/mol. Its IUPAC name is 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene.

Molecular Properties

Compound Name1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene
PubChem CID22927093
Molecular FormulaC9H5BrCl2
Molecular Weight263.95 g/mol
Exact Mass261.90
IUPAC Name1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene
SMILESClc1ccc(C#CCBr)c(Cl)c1
InChIInChI=1S/C9H5BrCl2/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6H,5H2
InChIKeyJPVDJQAQHSDFMV-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.95
LogP ≤ 53.74
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-dichloro-1-(2-chloroethynyl)benzene
CID 57413219
4-(2,4-dichlorophenyl)but-3-ynamide
CID 170472586
tetrakis[2-(2,4-dichlorophenyl)ethynyl]silane
CID 154699158
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline
CID 68919281
[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
CID 170465951
5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486559
3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
CID 169484914
1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
CID 170466940
2-chloro-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
CID 102724001
4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene
CID 130055683
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene?
The IUPAC name of 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene (CID 22927093) is 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene.
What is the SMILES notation for 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene?
The canonical SMILES for 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene is Clc1ccc(C#CCBr)c(Cl)c1.
What is the InChIKey of 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene?
The InChIKey is JPVDJQAQHSDFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6H,5H2.
What are the key properties of 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene?
1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene has a molecular weight of 263.95 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene is sourced from PubChem (CID 22927093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).