7-methylidenecyclohepta-1,3-dien-5-yne

C8H6 — CID 91074023

IUPAC7-methylidenecyclohepta-1,3-dien-5-yne
SMILESC=C1C#CC=CC=C1
InChIInChI=1S/C8H6/c1-8-6-4-2-3-5-7-8/h2-4,6H,1H2
InChIKeyGVOCUZGWEUWDIM-UHFFFAOYSA-N
MW102.14 g/mol
LogP1.67
Rot. Bonds

About 7-methylidenecyclohepta-1,3-dien-5-yne

7-methylidenecyclohepta-1,3-dien-5-yne (PubChem CID 91074023) has the molecular formula C8H6 and a molecular weight of 102.14 g/mol. Its IUPAC name is 7-methylidenecyclohepta-1,3-dien-5-yne.

Molecular Properties

Compound Name7-methylidenecyclohepta-1,3-dien-5-yne
PubChem CID91074023
Molecular FormulaC8H6
Molecular Weight102.14 g/mol
Exact Mass102.05
IUPAC Name7-methylidenecyclohepta-1,3-dien-5-yne
SMILESC=C1C#CC=CC=C1
InChIInChI=1S/C8H6/c1-8-6-4-2-3-5-7-8/h2-4,6H,1H2
InChIKeyGVOCUZGWEUWDIM-UHFFFAOYSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 51.67
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

7-Methylene-1,3,5-cycloheptatriene
CID 136351
Cycloheptatrienylacetylide
CID 15203312
2-Ethynylcyclopentadiene
CID 15347748
2-Ethenyl-1,3,5-cycloheptatriene
CID 15567395
Cyclohepta-1,3-dien-5-yne
CID 15792008
4-Fluoro-1-methylcyclohepta-1,3-dien-5-yne
CID 142190386
(3Z)-2-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 143509194
(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 177135494
3-Ethylidene-2-methyl-1-hexen-4-yne
CID 534155
Dilithium;ethynylbenzene
CID 12696041
7-Ethynylcyclohepta-1,3,5-triene
CID 12955905
7-Vinylidenecyclohepta-1,3,5-triene
CID 85670087

Frequently Asked Questions

What is the IUPAC name of 7-methylidenecyclohepta-1,3-dien-5-yne?
The IUPAC name of 7-methylidenecyclohepta-1,3-dien-5-yne (CID 91074023) is 7-methylidenecyclohepta-1,3-dien-5-yne.
What is the SMILES notation for 7-methylidenecyclohepta-1,3-dien-5-yne?
The canonical SMILES for 7-methylidenecyclohepta-1,3-dien-5-yne is C=C1C#CC=CC=C1.
What is the InChIKey of 7-methylidenecyclohepta-1,3-dien-5-yne?
The InChIKey is GVOCUZGWEUWDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6/c1-8-6-4-2-3-5-7-8/h2-4,6H,1H2.
What are the key properties of 7-methylidenecyclohepta-1,3-dien-5-yne?
7-methylidenecyclohepta-1,3-dien-5-yne has a molecular weight of 102.14 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidenecyclohepta-1,3-dien-5-yne is sourced from PubChem (CID 91074023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).