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

C9H16N2O — CID 67761969

IUPAC(4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCN1CC(=O)N[C@H]2CCCC[C@@H]21
InChIInChI=1S/C9H16N2O/c1-11-6-9(12)10-7-4-2-3-5-8(7)11/h7-8H,2-6H2,1H3,(H,10,12)/t7-,8-/m0/s1
InChIKeyWGXBTDRJTBAFOB-YUMQZZPRSA-N
MW168.24 g/mol
LogP0.36
Rot. Bonds

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

(4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 67761969) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID67761969
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCN1CC(=O)N[C@H]2CCCC[C@@H]21
InChIInChI=1S/C9H16N2O/c1-11-6-9(12)10-7-4-2-3-5-8(7)11/h7-8H,2-6H2,1H3,(H,10,12)/t7-,8-/m0/s1
InChIKeyWGXBTDRJTBAFOB-YUMQZZPRSA-N
XLogP0.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 67761969) is (4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is CN1CC(=O)N[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is WGXBTDRJTBAFOB-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16N2O/c1-11-6-9(12)10-7-4-2-3-5-8(7)11/h7-8H,2-6H2,1H3,(H,10,12)/t7-,8-/m0/s1.
What are the key properties of (4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-methyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 67761969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).