2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione

C15H13N3O4 — CID 11109334

IUPAC2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione
SMILESCc1cn(CCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C15H13N3O4/c1-9-8-17(15(22)16-12(9)19)6-7-18-13(20)10-4-2-3-5-11(10)14(18)21/h2-5,8H,6-7H2,1H3,(H,16,19,22)
InChIKeyNIWBYISLBUGANK-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.14
Rot. Bonds3

About 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione

2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 11109334) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione
PubChem CID11109334
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione
SMILESCc1cn(CCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C15H13N3O4/c1-9-8-17(15(22)16-12(9)19)6-7-18-13(20)10-4-2-3-5-11(10)14(18)21/h2-5,8H,6-7H2,1H3,(H,16,19,22)
InChIKeyNIWBYISLBUGANK-UHFFFAOYSA-N
XLogP0.14
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.14
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-(5-chloropentyl)-5-methylpyrimidine-2,4-dione
CID 59337581
1-(2,2-difluoro-2-phenylethyl)-5-methylpyrimidine-2,4-dione
CID 116790659
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
1-(2-ethenoxyethyl)-5-methylpyrimidine-2,4-dione
CID 71327942
1-[2-(4-methoxyphenoxy)ethyl]-5-methylpyrimidine-2,4-dione
CID 60734792
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 66737741
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione
CID 139145273
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
1-(2-ethenylsulfonylethyl)-5-methylpyrimidine-2,4-dione
CID 71331319

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione (CID 11109334) is 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione is Cc1cn(CCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is NIWBYISLBUGANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-9-8-17(15(22)16-12(9)19)6-7-18-13(20)10-4-2-3-5-11(10)14(18)21/h2-5,8H,6-7H2,1H3,(H,16,19,22).
What are the key properties of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 299.29 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11109334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).