3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione

C15H14N2O3 — CID 88577231

IUPAC3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione
SMILESCCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2=O
InChIInChI=1S/C15H14N2O3/c1-2-8-3-4-10-9(5-8)6-17(7-11(10)18)13-12(16)14(19)15(13)20/h3-5H,2,6-7,16H2,1H3
InChIKeyAVAFUFLUIWHRNR-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.63
Rot. Bonds2

About 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione

3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione (PubChem CID 88577231) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione
PubChem CID88577231
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione
SMILESCCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2=O
InChIInChI=1S/C15H14N2O3/c1-2-8-3-4-10-9(5-8)6-17(7-11(10)18)13-12(16)14(19)15(13)20/h3-5H,2,6-7,16H2,1H3
InChIKeyAVAFUFLUIWHRNR-UHFFFAOYSA-N
XLogP0.63
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione (CID 88577231) is 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione is CCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2=O.
What is the InChIKey of 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is AVAFUFLUIWHRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-2-8-3-4-10-9(5-8)6-17(7-11(10)18)13-12(16)14(19)15(13)20/h3-5H,2,6-7,16H2,1H3.
What are the key properties of 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione?
3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 270.29 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88577231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).