3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate

C12H12NO- — CID 58830972

IUPAC3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate
SMILES[O-]C1=NCC2CCCc3cccc1c32
InChIInChI=1S/C12H13NO/c14-12-10-6-2-4-8-3-1-5-9(7-13-12)11(8)10/h2,4,6,9H,1,3,5,7H2,(H,13,14)/p-1
InChIKeyLIYNNEXXAUJWRU-UHFFFAOYSA-M
MW186.23 g/mol
LogP1.23
Rot. Bonds

About 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate

3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate (PubChem CID 58830972) has the molecular formula C12H12NO- and a molecular weight of 186.23 g/mol. Its IUPAC name is 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate.

Molecular Properties

Compound Name3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate
PubChem CID58830972
Molecular FormulaC12H12NO-
Molecular Weight186.23 g/mol
Exact Mass186.09
IUPAC Name3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate
SMILES[O-]C1=NCC2CCCc3cccc1c32
InChIInChI=1S/C12H13NO/c14-12-10-6-2-4-8-3-1-5-9(7-13-12)11(8)10/h2,4,6,9H,1,3,5,7H2,(H,13,14)/p-1
InChIKeyLIYNNEXXAUJWRU-UHFFFAOYSA-M
XLogP1.23
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate?
The IUPAC name of 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate (CID 58830972) is 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate.
What is the SMILES notation for 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate?
The canonical SMILES for 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate is [O-]C1=NCC2CCCc3cccc1c32.
What is the InChIKey of 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate?
The InChIKey is LIYNNEXXAUJWRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO/c14-12-10-6-2-4-8-3-1-5-9(7-13-12)11(8)10/h2,4,6,9H,1,3,5,7H2,(H,13,14)/p-1.
What are the key properties of 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate?
3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate has a molecular weight of 186.23 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-olate is sourced from PubChem (CID 58830972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).