7-prop-2-ynylcyclohepta-1,3,5-triene

C10H10 — CID 13168733

IUPAC7-prop-2-ynylcyclohepta-1,3,5-triene
SMILESC#CCC1C=CC=CC=C1
InChIInChI=1S/C10H10/c1-2-7-10-8-5-3-4-6-9-10/h1,3-6,8-10H,7H2
InChIKeyXTYSQQRIVMIKNF-UHFFFAOYSA-N
MW130.19 g/mol
LogP2.31
Rot. Bonds1

About 7-prop-2-ynylcyclohepta-1,3,5-triene

7-prop-2-ynylcyclohepta-1,3,5-triene (PubChem CID 13168733) has the molecular formula C10H10 and a molecular weight of 130.19 g/mol. Its IUPAC name is 7-prop-2-ynylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-prop-2-ynylcyclohepta-1,3,5-triene
PubChem CID13168733
Molecular FormulaC10H10
Molecular Weight130.19 g/mol
Exact Mass130.08
IUPAC Name7-prop-2-ynylcyclohepta-1,3,5-triene
SMILESC#CCC1C=CC=CC=C1
InChIInChI=1S/C10H10/c1-2-7-10-8-5-3-4-6-9-10/h1,3-6,8-10H,7H2
InChIKeyXTYSQQRIVMIKNF-UHFFFAOYSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-prop-2-ynylcyclohepta-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

6-Buta-1,3-dienylcyclohepta-1,4-diene
CID 561680
Cycloheptatrienylacetylide
CID 15203312
1,3-Cyclohexadiene, 5-ethynyl-
CID 12291486
(5S)-5-ethynylcyclohexa-1,3-diene
CID 90883281
(6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene
CID 11008036
7-Ethynylcyclohepta-1,3,5-triene
CID 12955905
1-Ethenyl-4-ethynylcyclobutene
CID 86013823
3-Prop-2-enylcyclohept-1-en-4-yne
CID 101391413
7-Cyclohepta-2,4-dien-6-yn-1-ylcyclohepta-1,5-dien-3-yne
CID 101788615
(3Z)-5-Ethinyl-2-methyl-3-vinyl-1,3,6-heptatrien
CID 129630234
Carbon monoxide;chromium;7-prop-2-ynylcyclohepta-1,3,5-triene
CID 134898297
Carbon monoxide;molybdenum;7-prop-2-ynylcyclohepta-1,3,5-triene
CID 134898755

Frequently Asked Questions

What is the IUPAC name of 7-prop-2-ynylcyclohepta-1,3,5-triene?
The IUPAC name of 7-prop-2-ynylcyclohepta-1,3,5-triene (CID 13168733) is 7-prop-2-ynylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-prop-2-ynylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-prop-2-ynylcyclohepta-1,3,5-triene is C#CCC1C=CC=CC=C1.
What is the InChIKey of 7-prop-2-ynylcyclohepta-1,3,5-triene?
The InChIKey is XTYSQQRIVMIKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10/c1-2-7-10-8-5-3-4-6-9-10/h1,3-6,8-10H,7H2.
What are the key properties of 7-prop-2-ynylcyclohepta-1,3,5-triene?
7-prop-2-ynylcyclohepta-1,3,5-triene has a molecular weight of 130.19 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-ynylcyclohepta-1,3,5-triene is sourced from PubChem (CID 13168733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).