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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Related Compounds

1-buta-1,3-diynyl-4-tert-butylbenzene
CID 10773791
azane;1,4-dichlorobenzene
CID 69330361
4-[2-(4-chlorophenyl)ethynyl]aniline
CID 10609365
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine
CID 4168058
potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide
CID 135076821
3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride
CID 155294566
(2R)-4-(4-chlorophenyl)but-3-yn-2-amine
CID 58952384
4-(4-chlorophenyl)but-3-yn-1-amine
CID 116641356
1,4-dichlorobenzene;formonitrile
CID 174444870
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine
CID 15679596

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).