6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one

C13H13ClN2O — CID 91401466

IUPAC6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCCc1cc(Cl)c2c(c1)C1CN=CC1NC2=O
InChIInChI=1S/C13H13ClN2O/c1-2-7-3-8-9-5-15-6-11(9)16-13(17)12(8)10(14)4-7/h3-4,6,9,11H,2,5H2,1H3,(H,16,17)
InChIKeyQXMUYYNSFRQXED-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.18
Rot. Bonds1

About 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one

6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 91401466) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
PubChem CID91401466
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCCc1cc(Cl)c2c(c1)C1CN=CC1NC2=O
InChIInChI=1S/C13H13ClN2O/c1-2-7-3-8-9-5-15-6-11(9)16-13(17)12(8)10(14)4-7/h3-4,6,9,11H,2,5H2,1H3,(H,16,17)
InChIKeyQXMUYYNSFRQXED-UHFFFAOYSA-N
XLogP2.18
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one (CID 91401466) is 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one is CCc1cc(Cl)c2c(c1)C1CN=CC1NC2=O.
What is the InChIKey of 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is QXMUYYNSFRQXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-2-7-3-8-9-5-15-6-11(9)16-13(17)12(8)10(14)4-7/h3-4,6,9,11H,2,5H2,1H3,(H,16,17).
What are the key properties of 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 248.71 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 91401466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).