1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene

C10H7Cl3 — CID 60800399

IUPAC1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene
SMILESClCCC#Cc1cccc(Cl)c1Cl
InChIInChI=1S/C10H7Cl3/c11-7-2-1-4-8-5-3-6-9(12)10(8)13/h3,5-6H,2,7H2
InChIKeyXZZZEGLUEGUMFU-UHFFFAOYSA-N
MW233.52 g/mol
LogP3.97
Rot. Bonds1

About 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene

1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene (PubChem CID 60800399) has the molecular formula C10H7Cl3 and a molecular weight of 233.52 g/mol. Its IUPAC name is 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene
PubChem CID60800399
Molecular FormulaC10H7Cl3
Molecular Weight233.52 g/mol
Exact Mass231.96
IUPAC Name1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene
SMILESClCCC#Cc1cccc(Cl)c1Cl
InChIInChI=1S/C10H7Cl3/c11-7-2-1-4-8-5-3-6-9(12)10(8)13/h3,5-6H,2,7H2
InChIKeyXZZZEGLUEGUMFU-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.52
LogP ≤ 53.97
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

1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene
CID 68707622
7-(4-chlorobut-1-ynyl)-1-benzothiophene
CID 81154151
2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile
CID 170467772
1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene
CID 170467601
N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890201
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
5-(4-chlorobut-1-ynyl)isoquinoline
CID 62812625
2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
CID 89093985
1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 60802070
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486138
2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485190

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene?
The IUPAC name of 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene (CID 60800399) is 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene.
What is the SMILES notation for 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene?
The canonical SMILES for 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene is ClCCC#Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene?
The InChIKey is XZZZEGLUEGUMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3/c11-7-2-1-4-8-5-3-6-9(12)10(8)13/h3,5-6H,2,7H2.
What are the key properties of 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene?
1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene has a molecular weight of 233.52 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene is sourced from PubChem (CID 60800399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).