6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene

C17H12 — CID 101439445

IUPAC6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene
SMILESC(#CC1C=CC=C1)c1ccc2cccc-2cc1
InChIInChI=1S/C17H12/c1-2-5-14(4-1)8-9-15-10-12-16-6-3-7-17(16)13-11-15/h1-7,10-14H
InChIKeyYDUNACPSKZIFSC-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.89
Rot. Bonds

About 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene

6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene (PubChem CID 101439445) has the molecular formula C17H12 and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene.

Molecular Properties

Compound Name6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene
PubChem CID101439445
Molecular FormulaC17H12
Molecular Weight216.28 g/mol
Exact Mass216.09
IUPAC Name6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene
SMILESC(#CC1C=CC=C1)c1ccc2cccc-2cc1
InChIInChI=1S/C17H12/c1-2-5-14(4-1)8-9-15-10-12-16-6-3-7-17(16)13-11-15/h1-7,10-14H
InChIKeyYDUNACPSKZIFSC-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.89
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 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene?
The IUPAC name of 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene (CID 101439445) is 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene.
What is the SMILES notation for 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene?
The canonical SMILES for 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene is C(#CC1C=CC=C1)c1ccc2cccc-2cc1.
What is the InChIKey of 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene?
The InChIKey is YDUNACPSKZIFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12/c1-2-5-14(4-1)8-9-15-10-12-16-6-3-7-17(16)13-11-15/h1-7,10-14H.
What are the key properties of 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene?
6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene has a molecular weight of 216.28 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene is sourced from PubChem (CID 101439445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).