2-ethynylcyclopenta-1,3-diene

C7H6 — CID 15347748

IUPAC2-ethynylcyclopenta-1,3-diene
SMILESC#CC1=CCC=C1
InChIInChI=1S/C7H6/c1-2-7-5-3-4-6-7/h1,3,5-6H,4H2
InChIKeyNXDJIFHPBBFSMV-UHFFFAOYSA-N
MW90.12 g/mol
LogP1.51
Rot. Bonds

About 2-ethynylcyclopenta-1,3-diene

2-ethynylcyclopenta-1,3-diene (PubChem CID 15347748) has the molecular formula C7H6 and a molecular weight of 90.12 g/mol. Its IUPAC name is 2-ethynylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-ethynylcyclopenta-1,3-diene
PubChem CID15347748
Molecular FormulaC7H6
Molecular Weight90.12 g/mol
Exact Mass90.05
IUPAC Name2-ethynylcyclopenta-1,3-diene
SMILESC#CC1=CCC=C1
InChIInChI=1S/C7H6/c1-2-7-5-3-4-6-7/h1,3,5-6H,4H2
InChIKeyNXDJIFHPBBFSMV-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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

Fulvene
CID 136323
1,3-Cyclopentadiene, 5-ethenylidene-
CID 141330
1,3-Cyclopentadiene, 5-ethynyl-
CID 11985231
Ethynylcyclopentadiene
CID 12077721
2-Methylhexa-1,3-dien-5-yne
CID 91427979
(3Z)-2-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 143509194
(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 177135494
6-Ethynylfulvene
CID 85776496
Hepta-1,3-dien-6-yne
CID 86018330
1,3-Diethynylcyclobuta-1,3-diene
CID 90925138
7-Methylidenecyclohepta-1,3-dien-5-yne
CID 91074023
(1E,3Z,5E,7Z)-1,6-diethynylcycloocta-1,3,5,7-tetraene
CID 101671031

Frequently Asked Questions

What is the IUPAC name of 2-ethynylcyclopenta-1,3-diene?
The IUPAC name of 2-ethynylcyclopenta-1,3-diene (CID 15347748) is 2-ethynylcyclopenta-1,3-diene.
What is the SMILES notation for 2-ethynylcyclopenta-1,3-diene?
The canonical SMILES for 2-ethynylcyclopenta-1,3-diene is C#CC1=CCC=C1.
What is the InChIKey of 2-ethynylcyclopenta-1,3-diene?
The InChIKey is NXDJIFHPBBFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6/c1-2-7-5-3-4-6-7/h1,3,5-6H,4H2.
What are the key properties of 2-ethynylcyclopenta-1,3-diene?
2-ethynylcyclopenta-1,3-diene has a molecular weight of 90.12 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylcyclopenta-1,3-diene is sourced from PubChem (CID 15347748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).