2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid

C14H13NO6 — CID 61498776

IUPAC2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCOC(=O)C(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H13NO6/c1-3-21-14(20)7(2)15-11(16)9-5-4-8(13(18)19)6-10(9)12(15)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyDHWZLOYRHCQEKA-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.93
Rot. Bonds4

About 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid

2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 61498776) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID61498776
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCOC(=O)C(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H13NO6/c1-3-21-14(20)7(2)15-11(16)9-5-4-8(13(18)19)6-10(9)12(15)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyDHWZLOYRHCQEKA-UHFFFAOYSA-N
XLogP0.93
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2376055
[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905146
1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide;propane
CID 145140796
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816747
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656936
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656935
ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
CID 108568210
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61498727

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid (CID 61498776) is 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid is CCOC(=O)C(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is DHWZLOYRHCQEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-3-21-14(20)7(2)15-11(16)9-5-4-8(13(18)19)6-10(9)12(15)17/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 61498776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).