1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene

C11H9Cl — CID 175840647

IUPAC1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene
SMILESCc1cc(Cl)cc(C2C#CC2)c1
InChIInChI=1S/C11H9Cl/c1-8-5-10(7-11(12)6-8)9-3-2-4-9/h5-7,9H,3H2,1H3
InChIKeyRZTFKNSHFLISSJ-UHFFFAOYSA-N
MW176.65 g/mol
LogP3.14
Rot. Bonds1

About 1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene

1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene (PubChem CID 175840647) has the molecular formula C11H9Cl and a molecular weight of 176.65 g/mol. Its IUPAC name is 1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene
PubChem CID175840647
Molecular FormulaC11H9Cl
Molecular Weight176.65 g/mol
Exact Mass176.04
IUPAC Name1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene
SMILESCc1cc(Cl)cc(C2C#CC2)c1
InChIInChI=1S/C11H9Cl/c1-8-5-10(7-11(12)6-8)9-3-2-4-9/h5-7,9H,3H2,1H3
InChIKeyRZTFKNSHFLISSJ-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 53.14
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-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene?
The IUPAC name of 1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene (CID 175840647) is 1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene.
What is the SMILES notation for 1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene?
The canonical SMILES for 1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene is Cc1cc(Cl)cc(C2C#CC2)c1.
What is the InChIKey of 1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene?
The InChIKey is RZTFKNSHFLISSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl/c1-8-5-10(7-11(12)6-8)9-3-2-4-9/h5-7,9H,3H2,1H3.
What are the key properties of 1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene?
1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene has a molecular weight of 176.65 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene is sourced from PubChem (CID 175840647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).