2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate

C16H13N3O6 — CID 7632681

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESO=C(Cn1ccc(=O)[nH]c1=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13N3O6/c20-12-5-6-18(16(24)17-12)9-13(21)25-8-7-19-14(22)10-3-1-2-4-11(10)15(19)23/h1-6H,7-9H2,(H,17,20,24)
InChIKeyOTHBLRGHWODIBU-UHFFFAOYSA-N
MW343.30 g/mol
LogP-0.62
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 7632681) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID7632681
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESO=C(Cn1ccc(=O)[nH]c1=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13N3O6/c20-12-5-6-18(16(24)17-12)9-13(21)25-8-7-19-14(22)10-3-1-2-4-11(10)15(19)23/h1-6H,7-9H2,(H,17,20,24)
InChIKeyOTHBLRGHWODIBU-UHFFFAOYSA-N
XLogP-0.62
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7118477
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-(2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 2058214
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632864
2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate
CID 51114637
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063517
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
2-(2,4-dioxopyrimidin-1-yl)acetohydrazide
CID 43236986
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate
CID 63898906

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 7632681) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate is O=C(Cn1ccc(=O)[nH]c1=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is OTHBLRGHWODIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-12-5-6-18(16(24)17-12)9-13(21)25-8-7-19-14(22)10-3-1-2-4-11(10)15(19)23/h1-6H,7-9H2,(H,17,20,24).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 343.30 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 7632681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).