bicyclo[4.1.0]hept-2-yne

C7H8 — CID 154474134

IUPACbicyclo[4.1.0]hept-2-yne
SMILESC1#CC2CC2CC1
InChIInChI=1S/C7H8/c1-2-4-7-5-6(7)3-1/h6-7H,1,3,5H2
InChIKeyLMDNOZSEDDQUEF-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.42
Rot. Bonds

About bicyclo[4.1.0]hept-2-yne

bicyclo[4.1.0]hept-2-yne (PubChem CID 154474134) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is bicyclo[4.1.0]hept-2-yne.

Molecular Properties

Compound Namebicyclo[4.1.0]hept-2-yne
PubChem CID154474134
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Namebicyclo[4.1.0]hept-2-yne
SMILESC1#CC2CC2CC1
InChIInChI=1S/C7H8/c1-2-4-7-5-6(7)3-1/h6-7H,1,3,5H2
InChIKeyLMDNOZSEDDQUEF-UHFFFAOYSA-N
XLogP1.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 51.42
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 bicyclo[4.1.0]hept-2-yne?
The IUPAC name of bicyclo[4.1.0]hept-2-yne (CID 154474134) is bicyclo[4.1.0]hept-2-yne.
What is the SMILES notation for bicyclo[4.1.0]hept-2-yne?
The canonical SMILES for bicyclo[4.1.0]hept-2-yne is C1#CC2CC2CC1.
What is the InChIKey of bicyclo[4.1.0]hept-2-yne?
The InChIKey is LMDNOZSEDDQUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-2-4-7-5-6(7)3-1/h6-7H,1,3,5H2.
What are the key properties of bicyclo[4.1.0]hept-2-yne?
bicyclo[4.1.0]hept-2-yne has a molecular weight of 92.14 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hept-2-yne is sourced from PubChem (CID 154474134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).