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

C18H14N2O2 — CID 86085890

IUPAC2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(-n4cccc4)ccc(c23)C1=O
InChIInChI=1S/C18H14N2O2/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/h3-11H,2H2,1H3
InChIKeyIBJXSMALJJKFTE-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.25
Rot. Bonds2

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

2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 86085890) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID86085890
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(-n4cccc4)ccc(c23)C1=O
InChIInChI=1S/C18H14N2O2/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/h3-11H,2H2,1H3
InChIKeyIBJXSMALJJKFTE-UHFFFAOYSA-N
XLogP3.25
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-aminoethyl)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 19103875
6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 160765942
6-tert-butyl-1-ethylbenzo[cd]indol-2-one
CID 71263524
1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
CID 10065681
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 160954805
13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58709206
1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid
CID 6913862
6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 89343177
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-ethyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 159800215
ethanamine;13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 159800155

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione (CID 86085890) is 2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione is CCN1C(=O)c2cccc3c(-n4cccc4)ccc(c23)C1=O.
What is the InChIKey of 2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is IBJXSMALJJKFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/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/h3-11H,2H2,1H3.
What are the key properties of 2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione?
2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 290.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 86085890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).