1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate

C14H7N2O4- — CID 5054154

IUPAC1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1ccncc1)C2=O
InChIInChI=1S/C14H8N2O4/c17-12-10-2-1-8(14(19)20)7-11(10)13(18)16(12)9-3-5-15-6-4-9/h1-7H,(H,19,20)/p-1
InChIKeyCSRRMJQYHRCQEY-UHFFFAOYSA-M
MW267.22 g/mol
LogP0.25
Rot. Bonds2

About 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate

1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate (PubChem CID 5054154) has the molecular formula C14H7N2O4- and a molecular weight of 267.22 g/mol. Its IUPAC name is 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate.

Molecular Properties

Compound Name1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
PubChem CID5054154
Molecular FormulaC14H7N2O4-
Molecular Weight267.22 g/mol
Exact Mass267.04
IUPAC Name1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1ccncc1)C2=O
InChIInChI=1S/C14H8N2O4/c17-12-10-2-1-8(14(19)20)7-11(10)13(18)16(12)9-3-5-15-6-4-9/h1-7H,(H,19,20)/p-1
InChIKeyCSRRMJQYHRCQEY-UHFFFAOYSA-M
XLogP0.25
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 50.25
H-Bond Donors ≤ 50
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-pyrimidin-2-ylisoindole-5-carboxylate
CID 3575165
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3651425
2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate
CID 7123042
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3681284
2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6990160

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate?
The IUPAC name of 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate (CID 5054154) is 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate.
What is the SMILES notation for 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate?
The canonical SMILES for 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate is O=C([O-])c1ccc2c(c1)C(=O)N(c1ccncc1)C2=O.
What is the InChIKey of 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate?
The InChIKey is CSRRMJQYHRCQEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8N2O4/c17-12-10-2-1-8(14(19)20)7-11(10)13(18)16(12)9-3-5-15-6-4-9/h1-7H,(H,19,20)/p-1.
What are the key properties of 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate?
1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate has a molecular weight of 267.22 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate is sourced from PubChem (CID 5054154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).