(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one

C9H13NO — CID 102254658

IUPAC(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
SMILESO=C1C=CN[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C9H13NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h5-8,10H,1-4H2/t7-,8-/m1/s1
InChIKeyXFFHAQQUIDGWCM-HTQZYQBOSA-N
MW151.21 g/mol
LogP1.23
Rot. Bonds

About (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one

(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one (PubChem CID 102254658) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
PubChem CID102254658
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
SMILESO=C1C=CN[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C9H13NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h5-8,10H,1-4H2/t7-,8-/m1/s1
InChIKeyXFFHAQQUIDGWCM-HTQZYQBOSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
The IUPAC name of (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one (CID 102254658) is (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one.
What is the SMILES notation for (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
The canonical SMILES for (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one is O=C1C=CN[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
The InChIKey is XFFHAQQUIDGWCM-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h5-8,10H,1-4H2/t7-,8-/m1/s1.
What are the key properties of (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one has a molecular weight of 151.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one is sourced from PubChem (CID 102254658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).