2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid

C16H13N3O5 — CID 10042089

IUPAC2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid
SMILESCCOC(=O)C(C#N)C1(C#N)c2ccccc2C(=O)N1CC(=O)O
InChIInChI=1S/C16H13N3O5/c1-2-24-15(23)12(7-17)16(9-18)11-6-4-3-5-10(11)14(22)19(16)8-13(20)21/h3-6,12H,2,8H2,1H3,(H,20,21)
InChIKeyLLHNRRCYMOPWMT-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.65
Rot. Bonds5

About 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid

2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid (PubChem CID 10042089) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid
PubChem CID10042089
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid
SMILESCCOC(=O)C(C#N)C1(C#N)c2ccccc2C(=O)N1CC(=O)O
InChIInChI=1S/C16H13N3O5/c1-2-24-15(23)12(7-17)16(9-18)11-6-4-3-5-10(11)14(22)19(16)8-13(20)21/h3-6,12H,2,8H2,1H3,(H,20,21)
InChIKeyLLHNRRCYMOPWMT-UHFFFAOYSA-N
XLogP0.65
TPSA131.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid with MolForge

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Related Compounds

ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate
CID 10314762
ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate
CID 11740184
ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate
CID 11560033
ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate
CID 10412096
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate
CID 135003689
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
CID 58626985
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
CID 915183

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid (CID 10042089) is 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid is CCOC(=O)C(C#N)C1(C#N)c2ccccc2C(=O)N1CC(=O)O.
What is the InChIKey of 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid?
The InChIKey is LLHNRRCYMOPWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-2-24-15(23)12(7-17)16(9-18)11-6-4-3-5-10(11)14(22)19(16)8-13(20)21/h3-6,12H,2,8H2,1H3,(H,20,21).
What are the key properties of 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid?
2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid has a molecular weight of 327.30 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 10042089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).