1-ethynylcyclohepta-1,3,5-triene

C9H8 — CID 15203312

IUPAC1-ethynylcyclohepta-1,3,5-triene
SMILESC#CC1=CC=CC=CC1
InChIInChI=1S/C9H8/c1-2-9-7-5-3-4-6-8-9/h1,3-7H,8H2
InChIKeyKLZXUTRJLMPGBK-UHFFFAOYSA-N
MW116.16 g/mol
LogP2.06
Rot. Bonds

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

1-ethynylcyclohepta-1,3,5-triene (PubChem CID 15203312) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-ethynylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-ethynylcyclohepta-1,3,5-triene
PubChem CID15203312
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Name1-ethynylcyclohepta-1,3,5-triene
SMILESC#CC1=CC=CC=CC1
InChIInChI=1S/C9H8/c1-2-9-7-5-3-4-6-8-9/h1,3-7H,8H2
InChIKeyKLZXUTRJLMPGBK-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethynylcyclohepta-1,3,5-triene with MolForge

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

Launch Full Analysis

Related Compounds

1-Ethinylcyclohexa-1,3-diene
CID 10944644
Ferrocenylethyne
CID 10965752
Ethynylcyclopentadiene
CID 12077721
Vinylcycloheptatriene
CID 15567394
(4Z,6E)-4-ethynyl-7-fluoroocta-1,4,6-triene
CID 89419046
2-Ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene
CID 143345877
1-Ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene
CID 143576825
(2Z,4Z)-1-fluoro-4-prop-2-ynylhepta-2,4-diene
CID 144364905
2-Ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene
CID 146550362
1,5-Diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene
CID 146589791
3-Ethynyl-7-fluoro-7-methylcyclohepta-1,3,5-triene
CID 156107877
(6Z,8E)-4-ethynyl-8-fluoro-5-methylidenedeca-2,3,6,8-tetraene
CID 167021755

Frequently Asked Questions

What is the IUPAC name of 1-ethynylcyclohepta-1,3,5-triene?
The IUPAC name of 1-ethynylcyclohepta-1,3,5-triene (CID 15203312) is 1-ethynylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-ethynylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-ethynylcyclohepta-1,3,5-triene is C#CC1=CC=CC=CC1.
What is the InChIKey of 1-ethynylcyclohepta-1,3,5-triene?
The InChIKey is KLZXUTRJLMPGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-2-9-7-5-3-4-6-8-9/h1,3-7H,8H2.
What are the key properties of 1-ethynylcyclohepta-1,3,5-triene?
1-ethynylcyclohepta-1,3,5-triene has a molecular weight of 116.16 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylcyclohepta-1,3,5-triene is sourced from PubChem (CID 15203312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).