2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C13H18N2O2 — CID 114160618

IUPAC2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC#CC(CCC)N1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H18N2O2/c1-3-6-10(4-2)15-9-12(16)14-8-5-7-11(14)13(15)17/h2,10-11H,3,5-9H2,1H3
InChIKeySXNVYLNVRDRUAQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.62
Rot. Bonds3

About 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 114160618) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID114160618
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC#CC(CCC)N1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H18N2O2/c1-3-6-10(4-2)15-9-12(16)14-8-5-7-11(14)13(15)17/h2,10-11H,3,5-9H2,1H3
InChIKeySXNVYLNVRDRUAQ-UHFFFAOYSA-N
XLogP0.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.62
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 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 114160618) is 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is C#CC(CCC)N1CC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is SXNVYLNVRDRUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-6-10(4-2)15-9-12(16)14-8-5-7-11(14)13(15)17/h2,10-11H,3,5-9H2,1H3.
What are the key properties of 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 234.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 114160618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).