ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate

C11H10NO4+ — CID 173276853

IUPACethyl 1,3-dioxoisoindol-2-ium-2-carboxylate
SMILESCCOC(=O)[NH+]1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3/p+1
InChIKeyVRHAQNTWKSVEEC-UHFFFAOYSA-O
MW220.20 g/mol
LogP0.02
Rot. Bonds1

About ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate

ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate (PubChem CID 173276853) has the molecular formula C11H10NO4+ and a molecular weight of 220.20 g/mol. Its IUPAC name is ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dioxoisoindol-2-ium-2-carboxylate
PubChem CID173276853
Molecular FormulaC11H10NO4+
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Nameethyl 1,3-dioxoisoindol-2-ium-2-carboxylate
SMILESCCOC(=O)[NH+]1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3/p+1
InChIKeyVRHAQNTWKSVEEC-UHFFFAOYSA-O
XLogP0.02
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 70637632
ethyl 2-(1,3-dioxoinden-2-yl)acetate
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CID 54678237
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ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
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ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate
CID 140957707
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate
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CID 131247502

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate?
The IUPAC name of ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate (CID 173276853) is ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate.
What is the SMILES notation for ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate?
The canonical SMILES for ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate is CCOC(=O)[NH+]1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate?
The InChIKey is VRHAQNTWKSVEEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3/p+1.
What are the key properties of ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate?
ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate has a molecular weight of 220.20 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate is sourced from PubChem (CID 173276853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).