2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione

C11H13NO2 — CID 18345230

IUPAC2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione
SMILESCCN1C(=O)CC2C=CC=CC2C1=O
InChIInChI=1S/C11H13NO2/c1-2-12-10(13)7-8-5-3-4-6-9(8)11(12)14/h3-6,8-9H,2,7H2,1H3
InChIKeyLZWNRDXAYKDZAV-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.12
Rot. Bonds1

About 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione

2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione (PubChem CID 18345230) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione
PubChem CID18345230
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione
SMILESCCN1C(=O)CC2C=CC=CC2C1=O
InChIInChI=1S/C11H13NO2/c1-2-12-10(13)7-8-5-3-4-6-9(8)11(12)14/h3-6,8-9H,2,7H2,1H3
InChIKeyLZWNRDXAYKDZAV-UHFFFAOYSA-N
XLogP1.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione (CID 18345230) is 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione is CCN1C(=O)CC2C=CC=CC2C1=O.
What is the InChIKey of 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione?
The InChIKey is LZWNRDXAYKDZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-12-10(13)7-8-5-3-4-6-9(8)11(12)14/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione?
2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione has a molecular weight of 191.23 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 18345230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).