cyclohepta-1,3-dien-5-yne

C7H6 — CID 15792008

IUPACcyclohepta-1,3-dien-5-yne
SMILESC1#CCC=CC=C1
InChIInChI=1S/C7H6/c1-2-4-6-7-5-3-1/h1-4H,5H2
InChIKeyIQWMZZLHEYEFLD-UHFFFAOYSA-N
MW90.12 g/mol
LogP1.51
Rot. Bonds

About cyclohepta-1,3-dien-5-yne

cyclohepta-1,3-dien-5-yne (PubChem CID 15792008) has the molecular formula C7H6 and a molecular weight of 90.12 g/mol. Its IUPAC name is cyclohepta-1,3-dien-5-yne.

Molecular Properties

Compound Namecyclohepta-1,3-dien-5-yne
PubChem CID15792008
Molecular FormulaC7H6
Molecular Weight90.12 g/mol
Exact Mass90.05
IUPAC Namecyclohepta-1,3-dien-5-yne
SMILESC1#CCC=CC=C1
InChIInChI=1S/C7H6/c1-2-4-6-7-5-3-1/h1-4H,5H2
InChIKeyIQWMZZLHEYEFLD-UHFFFAOYSA-N
XLogP1.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.12
LogP ≤ 51.51
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 cyclohepta-1,3-dien-5-yne?
The IUPAC name of cyclohepta-1,3-dien-5-yne (CID 15792008) is cyclohepta-1,3-dien-5-yne.
What is the SMILES notation for cyclohepta-1,3-dien-5-yne?
The canonical SMILES for cyclohepta-1,3-dien-5-yne is C1#CCC=CC=C1.
What is the InChIKey of cyclohepta-1,3-dien-5-yne?
The InChIKey is IQWMZZLHEYEFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6/c1-2-4-6-7-5-3-1/h1-4H,5H2.
What are the key properties of cyclohepta-1,3-dien-5-yne?
cyclohepta-1,3-dien-5-yne has a molecular weight of 90.12 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3-dien-5-yne is sourced from PubChem (CID 15792008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).