bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine

C13H13N — CID 68572713

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine
SMILESC#CN1CC=CCC1.c1cc2cc-2c1
InChIInChI=1S/C7H9N.C6H4/c1-2-8-6-4-3-5-7-8;1-2-5-4-6(5)3-1/h1,3-4H,5-7H2;1-4H
InChIKeyUCGZAQKHFTXAFZ-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.51
Rot. Bonds

About bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine

bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine (PubChem CID 68572713) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine
PubChem CID68572713
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine
SMILESC#CN1CC=CCC1.c1cc2cc-2c1
InChIInChI=1S/C7H9N.C6H4/c1-2-8-6-4-3-5-7-8;1-2-5-4-6(5)3-1/h1,3-4H,5-7H2;1-4H
InChIKeyUCGZAQKHFTXAFZ-UHFFFAOYSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine (CID 68572713) is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine is C#CN1CC=CCC1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine?
The InChIKey is UCGZAQKHFTXAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H4/c1-2-8-6-4-3-5-7-8;1-2-5-4-6(5)3-1/h1,3-4H,5-7H2;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine?
bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine has a molecular weight of 183.25 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 68572713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).