1-but-3-ynyl-3-chlorocyclopentene

C9H11Cl — CID 65176161

IUPAC1-but-3-ynyl-3-chlorocyclopentene
SMILESC#CCCC1=CC(Cl)CC1
InChIInChI=1S/C9H11Cl/c1-2-3-4-8-5-6-9(10)7-8/h1,7,9H,3-6H2
InChIKeyPZRSAVZMAXDHMA-UHFFFAOYSA-N
MW154.64 g/mol
LogP2.73
Rot. Bonds2

About 1-but-3-ynyl-3-chlorocyclopentene

1-but-3-ynyl-3-chlorocyclopentene (PubChem CID 65176161) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is 1-but-3-ynyl-3-chlorocyclopentene.

Molecular Properties

Compound Name1-but-3-ynyl-3-chlorocyclopentene
PubChem CID65176161
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name1-but-3-ynyl-3-chlorocyclopentene
SMILESC#CCCC1=CC(Cl)CC1
InChIInChI=1S/C9H11Cl/c1-2-3-4-8-5-6-9(10)7-8/h1,7,9H,3-6H2
InChIKeyPZRSAVZMAXDHMA-UHFFFAOYSA-N
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-3-ynyl-3-chlorocyclopentene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3-chlorocyclopentene?
The IUPAC name of 1-but-3-ynyl-3-chlorocyclopentene (CID 65176161) is 1-but-3-ynyl-3-chlorocyclopentene.
What is the SMILES notation for 1-but-3-ynyl-3-chlorocyclopentene?
The canonical SMILES for 1-but-3-ynyl-3-chlorocyclopentene is C#CCCC1=CC(Cl)CC1.
What is the InChIKey of 1-but-3-ynyl-3-chlorocyclopentene?
The InChIKey is PZRSAVZMAXDHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl/c1-2-3-4-8-5-6-9(10)7-8/h1,7,9H,3-6H2.
What are the key properties of 1-but-3-ynyl-3-chlorocyclopentene?
1-but-3-ynyl-3-chlorocyclopentene has a molecular weight of 154.64 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3-chlorocyclopentene is sourced from PubChem (CID 65176161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).