2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one

C13H15NO — CID 67747411

IUPAC2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one
SMILESO=C1CC2NCCCC2=C2C=CC=CC12
InChIInChI=1S/C13H15NO/c15-13-8-12-10(6-3-7-14-12)9-4-1-2-5-11(9)13/h1-2,4-5,11-12,14H,3,6-8H2
InChIKeyUQTQTUIFWFWNIB-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.75
Rot. Bonds

About 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one

2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one (PubChem CID 67747411) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one.

Molecular Properties

Compound Name2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one
PubChem CID67747411
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one
SMILESO=C1CC2NCCCC2=C2C=CC=CC12
InChIInChI=1S/C13H15NO/c15-13-8-12-10(6-3-7-14-12)9-4-1-2-5-11(9)13/h1-2,4-5,11-12,14H,3,6-8H2
InChIKeyUQTQTUIFWFWNIB-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one?
The IUPAC name of 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one (CID 67747411) is 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one.
What is the SMILES notation for 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one?
The canonical SMILES for 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one is O=C1CC2NCCCC2=C2C=CC=CC12.
What is the InChIKey of 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one?
The InChIKey is UQTQTUIFWFWNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c15-13-8-12-10(6-3-7-14-12)9-4-1-2-5-11(9)13/h1-2,4-5,11-12,14H,3,6-8H2.
What are the key properties of 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one?
2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one has a molecular weight of 201.27 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6a-hexahydro-1H-benzo[f]quinolin-6-one is sourced from PubChem (CID 67747411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).