2-ethyl-1,3-dioxoisoindole-5-carboxylate

C11H8NO4- — CID 3638476

IUPAC2-ethyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O
InChIInChI=1S/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(H,15,16)/p-1
InChIKeyFMHDMAFJLDZEKG-UHFFFAOYSA-M
MW218.19 g/mol
LogP-0.33
Rot. Bonds2

About 2-ethyl-1,3-dioxoisoindole-5-carboxylate

2-ethyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3638476) has the molecular formula C11H8NO4- and a molecular weight of 218.19 g/mol. Its IUPAC name is 2-ethyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-ethyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID3638476
Molecular FormulaC11H8NO4-
Molecular Weight218.19 g/mol
Exact Mass218.05
IUPAC Name2-ethyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O
InChIInChI=1S/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(H,15,16)/p-1
InChIKeyFMHDMAFJLDZEKG-UHFFFAOYSA-M
XLogP-0.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylate
CID 3511151
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
N-(3,5-dichloro-4-hydroxyphenyl)-2-ethyl-1,3-dioxoisoindole-5-carboxamide
CID 17342556
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
N-(1,3-dioxoisoindol-5-yl)-2-ethyl-1,3-dioxoisoindole-5-carboxamide
CID 17172105
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate
CID 3575165
1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
CID 5054154
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
2-ethyl-1,3-dioxoisoindole-5-carbaldehyde
CID 58922228
2-ethyl-5-phenylisoindole-1,3-dione
CID 58482896

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-ethyl-1,3-dioxoisoindole-5-carboxylate (CID 3638476) is 2-ethyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-ethyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-ethyl-1,3-dioxoisoindole-5-carboxylate is CCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O.
What is the InChIKey of 2-ethyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FMHDMAFJLDZEKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-ethyl-1,3-dioxoisoindole-5-carboxylate?
2-ethyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 218.19 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3638476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).