(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

C8H14N2O — CID 91119100

IUPAC(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1CN[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C8H14N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h6-7,9H,1-5H2,(H,10,11)/t6-,7+/m0/s1
InChIKeyJPYREMMLJKWDCF-NKWVEPMBSA-N
MW154.21 g/mol
LogP0.02
Rot. Bonds

About (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (PubChem CID 91119100) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
PubChem CID91119100
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1CN[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C8H14N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h6-7,9H,1-5H2,(H,10,11)/t6-,7+/m0/s1
InChIKeyJPYREMMLJKWDCF-NKWVEPMBSA-N
XLogP0.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The IUPAC name of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (CID 91119100) is (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.
What is the SMILES notation for (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The canonical SMILES for (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is O=C1CN[C@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The InChIKey is JPYREMMLJKWDCF-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h6-7,9H,1-5H2,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one has a molecular weight of 154.21 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 91119100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).