2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one

C15H19NO — CID 18361946

IUPAC2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
SMILESCc1cccc2c1C(=O)CC1CCN(C)CC21
InChIInChI=1S/C15H19NO/c1-10-4-3-5-12-13-9-16(2)7-6-11(13)8-14(17)15(10)12/h3-5,11,13H,6-9H2,1-2H3
InChIKeyOHYAVVSABRKZPS-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.62
Rot. Bonds

About 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one

2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one (PubChem CID 18361946) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one.

Molecular Properties

Compound Name2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
PubChem CID18361946
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
SMILESCc1cccc2c1C(=O)CC1CCN(C)CC21
InChIInChI=1S/C15H19NO/c1-10-4-3-5-12-13-9-16(2)7-6-11(13)8-14(17)15(10)12/h3-5,11,13H,6-9H2,1-2H3
InChIKeyOHYAVVSABRKZPS-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
The IUPAC name of 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one (CID 18361946) is 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one.
What is the SMILES notation for 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
The canonical SMILES for 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one is Cc1cccc2c1C(=O)CC1CCN(C)CC21.
What is the InChIKey of 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
The InChIKey is OHYAVVSABRKZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-10-4-3-5-12-13-9-16(2)7-6-11(13)8-14(17)15(10)12/h3-5,11,13H,6-9H2,1-2H3.
What are the key properties of 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one has a molecular weight of 229.32 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one is sourced from PubChem (CID 18361946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).