(10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

C12H13NO — CID 15939395

IUPAC(10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESO=C1CC[C@@H]2Cc3ccccc3CN12
InChIInChI=1S/C12H13NO/c14-12-6-5-11-7-9-3-1-2-4-10(9)8-13(11)12/h1-4,11H,5-8H2/t11-/m1/s1
InChIKeyWSFXGGZUXWEZTJ-LLVKDONJSA-N
MW187.24 g/mol
LogP1.73
Rot. Bonds

About (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

(10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (PubChem CID 15939395) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.

Molecular Properties

Compound Name(10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
PubChem CID15939395
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESO=C1CC[C@@H]2Cc3ccccc3CN12
InChIInChI=1S/C12H13NO/c14-12-6-5-11-7-9-3-1-2-4-10(9)8-13(11)12/h1-4,11H,5-8H2/t11-/m1/s1
InChIKeyWSFXGGZUXWEZTJ-LLVKDONJSA-N
XLogP1.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The IUPAC name of (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (CID 15939395) is (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.
What is the SMILES notation for (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The canonical SMILES for (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is O=C1CC[C@@H]2Cc3ccccc3CN12.
What is the InChIKey of (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The InChIKey is WSFXGGZUXWEZTJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO/c14-12-6-5-11-7-9-3-1-2-4-10(9)8-13(11)12/h1-4,11H,5-8H2/t11-/m1/s1.
What are the key properties of (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
(10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one has a molecular weight of 187.24 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is sourced from PubChem (CID 15939395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).