1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride

C13H21ClN4O2 — CID 166598379

IUPAC1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride
SMILESCC(C)=CCN1CCC2(C1)Cn1c(n[nH]c1=O)CO2.Cl
InChIInChI=1S/C13H20N4O2.ClH/c1-10(2)3-5-16-6-4-13(8-16)9-17-11(7-19-13)14-15-12(17)18;/h3H,4-9H2,1-2H3,(H,15,18);1H
InChIKeyQQMKRWOBWJWDIN-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.93
Rot. Bonds2

About 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride

1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride (PubChem CID 166598379) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride.

Molecular Properties

Compound Name1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride
PubChem CID166598379
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Name1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride
SMILESCC(C)=CCN1CCC2(C1)Cn1c(n[nH]c1=O)CO2.Cl
InChIInChI=1S/C13H20N4O2.ClH/c1-10(2)3-5-16-6-4-13(8-16)9-17-11(7-19-13)14-15-12(17)18;/h3H,4-9H2,1-2H3,(H,15,18);1H
InChIKeyQQMKRWOBWJWDIN-UHFFFAOYSA-N
XLogP0.93
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride?
The IUPAC name of 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride (CID 166598379) is 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride.
What is the SMILES notation for 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride?
The canonical SMILES for 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride is CC(C)=CCN1CCC2(C1)Cn1c(n[nH]c1=O)CO2.Cl.
What is the InChIKey of 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride?
The InChIKey is QQMKRWOBWJWDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.ClH/c1-10(2)3-5-16-6-4-13(8-16)9-17-11(7-19-13)14-15-12(17)18;/h3H,4-9H2,1-2H3,(H,15,18);1H.
What are the key properties of 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride?
1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride is sourced from PubChem (CID 166598379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).