(4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C14H22N2O — CID 70437862

IUPAC(4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESC=CCC1(CC=C)N[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C14H22N2O/c1-3-9-14(10-4-2)13(17)15-11-7-5-6-8-12(11)16-14/h3-4,11-12,16H,1-2,5-10H2,(H,15,17)/t11-,12-/m0/s1
InChIKeyPIGNQYHZVVTUME-RYUDHWBXSA-N
MW234.34 g/mol
LogP1.91
Rot. Bonds4

About (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 70437862) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID70437862
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESC=CCC1(CC=C)N[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C14H22N2O/c1-3-9-14(10-4-2)13(17)15-11-7-5-6-8-12(11)16-14/h3-4,11-12,16H,1-2,5-10H2,(H,15,17)/t11-,12-/m0/s1
InChIKeyPIGNQYHZVVTUME-RYUDHWBXSA-N
XLogP1.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.91
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 (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 70437862) is (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is C=CCC1(CC=C)N[C@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is PIGNQYHZVVTUME-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-9-14(10-4-2)13(17)15-11-7-5-6-8-12(11)16-14/h3-4,11-12,16H,1-2,5-10H2,(H,15,17)/t11-,12-/m0/s1.
What are the key properties of (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 234.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 70437862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).