6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene

C11H11Cl — CID 123725829

IUPAC6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene
SMILESC#CC=C(C)C1=CC(Cl)CC=C1
InChIInChI=1S/C11H11Cl/c1-3-5-9(2)10-6-4-7-11(12)8-10/h1,4-6,8,11H,7H2,2H3
InChIKeyULTRVLGFIWCKEH-UHFFFAOYSA-N
MW178.66 g/mol
LogP3.06
Rot. Bonds1

About 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene

6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene (PubChem CID 123725829) has the molecular formula C11H11Cl and a molecular weight of 178.66 g/mol. Its IUPAC name is 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene
PubChem CID123725829
Molecular FormulaC11H11Cl
Molecular Weight178.66 g/mol
Exact Mass178.05
IUPAC Name6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene
SMILESC#CC=C(C)C1=CC(Cl)CC=C1
InChIInChI=1S/C11H11Cl/c1-3-5-9(2)10-6-4-7-11(12)8-10/h1,4-6,8,11H,7H2,2H3
InChIKeyULTRVLGFIWCKEH-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene?
The IUPAC name of 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene (CID 123725829) is 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene is C#CC=C(C)C1=CC(Cl)CC=C1.
What is the InChIKey of 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene?
The InChIKey is ULTRVLGFIWCKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl/c1-3-5-9(2)10-6-4-7-11(12)8-10/h1,4-6,8,11H,7H2,2H3.
What are the key properties of 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene?
6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene has a molecular weight of 178.66 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-pent-2-en-4-yn-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 123725829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).