3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine

C13H16N2 — CID 122242718

IUPAC3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine
SMILESCC(C)(C)C#Cc1cc2c(nn1)CCC2
InChIInChI=1S/C13H16N2/c1-13(2,3)8-7-11-9-10-5-4-6-12(10)15-14-11/h9H,4-6H2,1-3H3
InChIKeyQKPZXGQSJXRUIM-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.36
Rot. Bonds

About 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine

3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine (PubChem CID 122242718) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine
PubChem CID122242718
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine
SMILESCC(C)(C)C#Cc1cc2c(nn1)CCC2
InChIInChI=1S/C13H16N2/c1-13(2,3)8-7-11-9-10-5-4-6-12(10)15-14-11/h9H,4-6H2,1-3H3
InChIKeyQKPZXGQSJXRUIM-UHFFFAOYSA-N
XLogP2.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine (CID 122242718) is 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine is CC(C)(C)C#Cc1cc2c(nn1)CCC2.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The InChIKey is QKPZXGQSJXRUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-13(2,3)8-7-11-9-10-5-4-6-12(10)15-14-11/h9H,4-6H2,1-3H3.
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine?
3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine has a molecular weight of 200.28 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine is sourced from PubChem (CID 122242718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).