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

C9H15NO — CID 70494313

IUPAC(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one
SMILESO=C1CCC[C@@H]2NCCC[C@@H]12
InChIInChI=1S/C9H15NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h7-8,10H,1-6H2/t7-,8+/m1/s1
InChIKeyNWWSMWOBEYLQGU-SFYZADRCSA-N
MW153.22 g/mol
LogP1.11
Rot. Bonds

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

(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one (PubChem CID 70494313) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one
PubChem CID70494313
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one
SMILESO=C1CCC[C@@H]2NCCC[C@@H]12
InChIInChI=1S/C9H15NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h7-8,10H,1-6H2/t7-,8+/m1/s1
InChIKeyNWWSMWOBEYLQGU-SFYZADRCSA-N
XLogP1.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one?
The IUPAC name of (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one (CID 70494313) is (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one.
What is the SMILES notation for (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one?
The canonical SMILES for (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one is O=C1CCC[C@@H]2NCCC[C@@H]12.
What is the InChIKey of (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one?
The InChIKey is NWWSMWOBEYLQGU-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h7-8,10H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one?
(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one has a molecular weight of 153.22 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one is sourced from PubChem (CID 70494313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).