5-ethynylcyclopenta-1,3-diene

C7H6 — CID 11985231

IUPAC5-ethynylcyclopenta-1,3-diene
SMILESC#CC1C=CC=C1
InChIInChI=1S/C7H6/c1-2-7-5-3-4-6-7/h1,3-7H
InChIKeyPCMMQWFXLQBFJC-UHFFFAOYSA-N
MW90.12 g/mol
LogP1.36
Rot. Bonds

About 5-ethynylcyclopenta-1,3-diene

5-ethynylcyclopenta-1,3-diene (PubChem CID 11985231) has the molecular formula C7H6 and a molecular weight of 90.12 g/mol. Its IUPAC name is 5-ethynylcyclopenta-1,3-diene.

Molecular Properties

Compound Name5-ethynylcyclopenta-1,3-diene
PubChem CID11985231
Molecular FormulaC7H6
Molecular Weight90.12 g/mol
Exact Mass90.05
IUPAC Name5-ethynylcyclopenta-1,3-diene
SMILESC#CC1C=CC=C1
InChIInChI=1S/C7H6/c1-2-7-5-3-4-6-7/h1,3-7H
InChIKeyPCMMQWFXLQBFJC-UHFFFAOYSA-N
XLogP1.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.12
LogP ≤ 51.36
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 5-ethynylcyclopenta-1,3-diene?
The IUPAC name of 5-ethynylcyclopenta-1,3-diene (CID 11985231) is 5-ethynylcyclopenta-1,3-diene.
What is the SMILES notation for 5-ethynylcyclopenta-1,3-diene?
The canonical SMILES for 5-ethynylcyclopenta-1,3-diene is C#CC1C=CC=C1.
What is the InChIKey of 5-ethynylcyclopenta-1,3-diene?
The InChIKey is PCMMQWFXLQBFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6/c1-2-7-5-3-4-6-7/h1,3-7H.
What are the key properties of 5-ethynylcyclopenta-1,3-diene?
5-ethynylcyclopenta-1,3-diene has a molecular weight of 90.12 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylcyclopenta-1,3-diene is sourced from PubChem (CID 11985231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).