9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one

C12H13ClN2O — CID 133058992

IUPAC9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CNCC2c3ccc(Cl)cc3CCN12
InChIInChI=1S/C12H13ClN2O/c13-9-1-2-10-8(5-9)3-4-15-11(10)6-14-7-12(15)16/h1-2,5,11,14H,3-4,6-7H2
InChIKeyGDFGKXAGQFIHJV-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.37
Rot. Bonds

About 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one

9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 133058992) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID133058992
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CNCC2c3ccc(Cl)cc3CCN12
InChIInChI=1S/C12H13ClN2O/c13-9-1-2-10-8(5-9)3-4-15-11(10)6-14-7-12(15)16/h1-2,5,11,14H,3-4,6-7H2
InChIKeyGDFGKXAGQFIHJV-UHFFFAOYSA-N
XLogP1.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one (CID 133058992) is 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one is O=C1CNCC2c3ccc(Cl)cc3CCN12.
What is the InChIKey of 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is GDFGKXAGQFIHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-9-1-2-10-8(5-9)3-4-15-11(10)6-14-7-12(15)16/h1-2,5,11,14H,3-4,6-7H2.
What are the key properties of 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one?
9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 236.70 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 133058992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).