ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate

C18H15N3O5 — CID 3686942

IUPACethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCCOC(=O)N1C=CC=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C18H15N3O5/c1-2-26-18(25)19-10-6-5-9-13-14(17(24)21(13)19)20-15(22)11-7-3-4-8-12(11)16(20)23/h3-10,13-14H,2H2,1H3
InChIKeyYUTZVOITBDTOJK-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.32
Rot. Bonds2

About ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate

ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (PubChem CID 3686942) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
PubChem CID3686942
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Nameethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCCOC(=O)N1C=CC=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C18H15N3O5/c1-2-26-18(25)19-10-6-5-9-13-14(17(24)21(13)19)20-15(22)11-7-3-4-8-12(11)16(20)23/h3-10,13-14H,2H2,1H3
InChIKeyYUTZVOITBDTOJK-UHFFFAOYSA-N
XLogP1.32
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate with MolForge

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Related Compounds

2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione
CID 4294219
ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate
CID 67223908
2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate
CID 99864146
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate
CID 15411735
diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate
CID 56615866
benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
CID 95988069
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid
CID 122176301
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
CID 70619212

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The IUPAC name of ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (CID 3686942) is ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate.
What is the SMILES notation for ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The canonical SMILES for ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is CCOC(=O)N1C=CC=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21.
What is the InChIKey of ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The InChIKey is YUTZVOITBDTOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-2-26-18(25)19-10-6-5-9-13-14(17(24)21(13)19)20-15(22)11-7-3-4-8-12(11)16(20)23/h3-10,13-14H,2H2,1H3.
What are the key properties of ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is sourced from PubChem (CID 3686942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).