2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one

C13H15NO — CID 18361987

IUPAC2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one
SMILESO=C1CC2CCNCC2=C2C=CC=CC12
InChIInChI=1S/C13H15NO/c15-13-7-9-5-6-14-8-12(9)10-3-1-2-4-11(10)13/h1-4,9,11,14H,5-8H2
InChIKeyQBRMTTDQRIXUIJ-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.61
Rot. Bonds

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

2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one (PubChem CID 18361987) 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[h]isoquinolin-6-one.

Molecular Properties

Compound Name2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one
PubChem CID18361987
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one
SMILESO=C1CC2CCNCC2=C2C=CC=CC12
InChIInChI=1S/C13H15NO/c15-13-7-9-5-6-14-8-12(9)10-3-1-2-4-11(10)13/h1-4,9,11,14H,5-8H2
InChIKeyQBRMTTDQRIXUIJ-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
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[h]isoquinolin-6-one?
The IUPAC name of 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one (CID 18361987) is 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one.
What is the SMILES notation for 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one?
The canonical SMILES for 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one is O=C1CC2CCNCC2=C2C=CC=CC12.
What is the InChIKey of 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one?
The InChIKey is QBRMTTDQRIXUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c15-13-7-9-5-6-14-8-12(9)10-3-1-2-4-11(10)13/h1-4,9,11,14H,5-8H2.
What are the key properties of 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one?
2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one has a molecular weight of 201.27 g/mol, XLogP of 1.61, 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[h]isoquinolin-6-one is sourced from PubChem (CID 18361987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).