2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate

C14H6N3O6- — CID 7123042

IUPAC2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cn1)C2=O
InChIInChI=1S/C14H7N3O6/c18-12-9-3-1-7(14(20)21)5-10(9)13(19)16(12)11-4-2-8(6-15-11)17(22)23/h1-6H,(H,20,21)/p-1
InChIKeyPWUIMGAWTLBLAL-UHFFFAOYSA-M
MW312.22 g/mol
LogP0.15
Rot. Bonds3

About 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate

2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7123042) has the molecular formula C14H6N3O6- and a molecular weight of 312.22 g/mol. Its IUPAC name is 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7123042
Molecular FormulaC14H6N3O6-
Molecular Weight312.22 g/mol
Exact Mass312.03
IUPAC Name2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cn1)C2=O
InChIInChI=1S/C14H7N3O6/c18-12-9-3-1-7(14(20)21)5-10(9)13(19)16(12)11-4-2-8(6-15-11)17(22)23/h1-6H,(H,20,21)/p-1
InChIKeyPWUIMGAWTLBLAL-UHFFFAOYSA-M
XLogP0.15
TPSA133.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124133
2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate
CID 7284933
1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate
CID 3575165
5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
CID 3823487
1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
CID 5054154
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1117013
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
4-nitrobenzoate;vanadium
CID 172712620
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate (CID 7123042) is 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate is O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cn1)C2=O.
What is the InChIKey of 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PWUIMGAWTLBLAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7N3O6/c18-12-9-3-1-7(14(20)21)5-10(9)13(19)16(12)11-4-2-8(6-15-11)17(22)23/h1-6H,(H,20,21)/p-1.
What are the key properties of 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate?
2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 312.22 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7123042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).