1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate

C13H6N3O4- — CID 3575165

IUPAC1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1ncccn1)C2=O
InChIInChI=1S/C13H7N3O4/c17-10-8-3-2-7(12(19)20)6-9(8)11(18)16(10)13-14-4-1-5-15-13/h1-6H,(H,19,20)/p-1
InChIKeyIUHFHKXIELVUJV-UHFFFAOYSA-M
MW268.21 g/mol
LogP-0.36
Rot. Bonds2

About 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate

1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate (PubChem CID 3575165) has the molecular formula C13H6N3O4- and a molecular weight of 268.21 g/mol. Its IUPAC name is 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate.

Molecular Properties

Compound Name1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate
PubChem CID3575165
Molecular FormulaC13H6N3O4-
Molecular Weight268.21 g/mol
Exact Mass268.04
IUPAC Name1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1ncccn1)C2=O
InChIInChI=1S/C13H7N3O4/c17-10-8-3-2-7(12(19)20)6-9(8)11(18)16(10)13-14-4-1-5-15-13/h1-6H,(H,19,20)/p-1
InChIKeyIUHFHKXIELVUJV-UHFFFAOYSA-M
XLogP-0.36
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
CID 5054154
2-pyrimidin-2-ylisoindole-1,3-dione
CID 660266
2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate
CID 7123042
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6990160
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 4063318
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3681284
2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124133
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate?
The IUPAC name of 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate (CID 3575165) is 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate.
What is the SMILES notation for 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate?
The canonical SMILES for 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate is O=C([O-])c1ccc2c(c1)C(=O)N(c1ncccn1)C2=O.
What is the InChIKey of 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate?
The InChIKey is IUHFHKXIELVUJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H7N3O4/c17-10-8-3-2-7(12(19)20)6-9(8)11(18)16(10)13-14-4-1-5-15-13/h1-6H,(H,19,20)/p-1.
What are the key properties of 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate?
1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate has a molecular weight of 268.21 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate is sourced from PubChem (CID 3575165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).