7-ethynylcyclohepta-1,3,5-triene

C9H8 — CID 12955905

IUPAC7-ethynylcyclohepta-1,3,5-triene
SMILESC#CC1C=CC=CC=C1
InChIInChI=1S/C9H8/c1-2-9-7-5-3-4-6-8-9/h1,3-9H
InChIKeyDICHAIJAQLJTPU-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.92
Rot. Bonds

About 7-ethynylcyclohepta-1,3,5-triene

7-ethynylcyclohepta-1,3,5-triene (PubChem CID 12955905) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is 7-ethynylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-ethynylcyclohepta-1,3,5-triene
PubChem CID12955905
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Name7-ethynylcyclohepta-1,3,5-triene
SMILESC#CC1C=CC=CC=C1
InChIInChI=1S/C9H8/c1-2-9-7-5-3-4-6-8-9/h1,3-9H
InChIKeyDICHAIJAQLJTPU-UHFFFAOYSA-N
XLogP1.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.92
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

Cycloheptatrienylacetylide
CID 15203312
1,3-Cyclopentadiene, 5-ethynyl-
CID 11985231
1,3-Cyclohexadiene, 5-ethynyl-
CID 12291486
7-Vinylcycloheptatriene
CID 12859964
(5S)-5-ethynylcyclohexa-1,3-diene
CID 90883281
Bis(cyclopentadienyl)butadiyne
CID 12057628
7-Prop-2-ynylcyclohepta-1,3,5-triene
CID 13168733
Hepta-1,3-dien-6-yne
CID 86018330
7-Methylidenecyclohepta-1,3-dien-5-yne
CID 91074023
(1E,3Z,5E,7Z)-1,6-diethynylcycloocta-1,3,5,7-tetraene
CID 101671031
(3Z)-5-Ethinyl-2-methyl-3-vinyl-1,3,6-heptatrien
CID 129630234
(5Z)-5-ethenylnona-1,5,8-trien-3-yne
CID 146167076

Frequently Asked Questions

What is the IUPAC name of 7-ethynylcyclohepta-1,3,5-triene?
The IUPAC name of 7-ethynylcyclohepta-1,3,5-triene (CID 12955905) is 7-ethynylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-ethynylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-ethynylcyclohepta-1,3,5-triene is C#CC1C=CC=CC=C1.
What is the InChIKey of 7-ethynylcyclohepta-1,3,5-triene?
The InChIKey is DICHAIJAQLJTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-2-9-7-5-3-4-6-8-9/h1,3-9H.
What are the key properties of 7-ethynylcyclohepta-1,3,5-triene?
7-ethynylcyclohepta-1,3,5-triene has a molecular weight of 116.16 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynylcyclohepta-1,3,5-triene is sourced from PubChem (CID 12955905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).