1-buta-1,3-diynyl-4-chlorobenzene

C10H5Cl — CID 14669596

IUPAC1-buta-1,3-diynyl-4-chlorobenzene
SMILESC#CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H5Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h1,5-8H
InChIKeyKSHYVBAPJPABTQ-UHFFFAOYSA-N
MW160.60 g/mol
LogP2.32
Rot. Bonds

About 1-buta-1,3-diynyl-4-chlorobenzene

1-buta-1,3-diynyl-4-chlorobenzene (PubChem CID 14669596) has the molecular formula C10H5Cl and a molecular weight of 160.60 g/mol. Its IUPAC name is 1-buta-1,3-diynyl-4-chlorobenzene.

Molecular Properties

Compound Name1-buta-1,3-diynyl-4-chlorobenzene
PubChem CID14669596
Molecular FormulaC10H5Cl
Molecular Weight160.60 g/mol
Exact Mass160.01
IUPAC Name1-buta-1,3-diynyl-4-chlorobenzene
SMILESC#CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H5Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h1,5-8H
InChIKeyKSHYVBAPJPABTQ-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-diynyl-4-chlorobenzene?
The IUPAC name of 1-buta-1,3-diynyl-4-chlorobenzene (CID 14669596) is 1-buta-1,3-diynyl-4-chlorobenzene.
What is the SMILES notation for 1-buta-1,3-diynyl-4-chlorobenzene?
The canonical SMILES for 1-buta-1,3-diynyl-4-chlorobenzene is C#CC#Cc1ccc(Cl)cc1.
What is the InChIKey of 1-buta-1,3-diynyl-4-chlorobenzene?
The InChIKey is KSHYVBAPJPABTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h1,5-8H.
What are the key properties of 1-buta-1,3-diynyl-4-chlorobenzene?
1-buta-1,3-diynyl-4-chlorobenzene has a molecular weight of 160.60 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-diynyl-4-chlorobenzene is sourced from PubChem (CID 14669596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).