3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one

C11H16N2O — CID 70392241

IUPAC3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one
SMILESC=CCC1NC2CCC=CC2NC1=O
InChIInChI=1S/C11H16N2O/c1-2-5-10-11(14)13-9-7-4-3-6-8(9)12-10/h2,4,7-10,12H,1,3,5-6H2,(H,13,14)
InChIKeyPCCNJHHBORQABB-UHFFFAOYSA-N
MW192.26 g/mol
LogP0.74
Rot. Bonds2

About 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one

3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one (PubChem CID 70392241) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one
PubChem CID70392241
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one
SMILESC=CCC1NC2CCC=CC2NC1=O
InChIInChI=1S/C11H16N2O/c1-2-5-10-11(14)13-9-7-4-3-6-8(9)12-10/h2,4,7-10,12H,1,3,5-6H2,(H,13,14)
InChIKeyPCCNJHHBORQABB-UHFFFAOYSA-N
XLogP0.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one?
The IUPAC name of 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one (CID 70392241) is 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one is C=CCC1NC2CCC=CC2NC1=O.
What is the InChIKey of 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one?
The InChIKey is PCCNJHHBORQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-2-5-10-11(14)13-9-7-4-3-6-8(9)12-10/h2,4,7-10,12H,1,3,5-6H2,(H,13,14).
What are the key properties of 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one?
3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one has a molecular weight of 192.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 70392241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).