(10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

C12H13NO3 — CID 11160309

IUPAC(10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1CC[C@H]2c3cc(O)c(O)cc3CCN12
InChIInChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2/t9-/m0/s1
InChIKeyLJIDRFNRDLYHNC-VIFPVBQESA-N
MW219.24 g/mol
LogP1.32
Rot. Bonds

About (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

(10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 11160309) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
PubChem CID11160309
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1CC[C@H]2c3cc(O)c(O)cc3CCN12
InChIInChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2/t9-/m0/s1
InChIKeyLJIDRFNRDLYHNC-VIFPVBQESA-N
XLogP1.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (CID 11160309) is (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is O=C1CC[C@H]2c3cc(O)c(O)cc3CCN12.
What is the InChIKey of (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is LJIDRFNRDLYHNC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2/t9-/m0/s1.
What are the key properties of (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
(10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 219.24 g/mol, XLogP of 1.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 11160309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).