2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione

C18H18N2O2 — CID 2872036

IUPAC2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(N4CCCC4)ccc(c23)C1=O
InChIInChI=1S/C18H18N2O2/c1-2-20-17(21)13-7-5-6-12-15(19-10-3-4-11-19)9-8-14(16(12)13)18(20)22/h5-9H,2-4,10-11H2,1H3
InChIKeyWYDHPIUDWDNCDZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.06
Rot. Bonds2

About 2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 2872036) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID2872036
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(N4CCCC4)ccc(c23)C1=O
InChIInChI=1S/C18H18N2O2/c1-2-20-17(21)13-7-5-6-12-15(19-10-3-4-11-19)9-8-14(16(12)13)18(20)22/h5-9H,2-4,10-11H2,1H3
InChIKeyWYDHPIUDWDNCDZ-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 2872036) is 2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione is CCN1C(=O)c2cccc3c(N4CCCC4)ccc(c23)C1=O.
What is the InChIKey of 2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is WYDHPIUDWDNCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-20-17(21)13-7-5-6-12-15(19-10-3-4-11-19)9-8-14(16(12)13)18(20)22/h5-9H,2-4,10-11H2,1H3.
What are the key properties of 2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 294.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2872036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).