phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

C21H12N2O6 — CID 5096249

IUPACphenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C21H12N2O6/c24-19-17-10-9-13(21(26)29-16-7-2-1-3-8-16)11-18(17)20(25)22(19)14-5-4-6-15(12-14)23(27)28/h1-12H
InChIKeyNPRNIZMAQWOFMH-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.61
Rot. Bonds4

About phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 5096249) has the molecular formula C21H12N2O6 and a molecular weight of 388.34 g/mol. Its IUPAC name is phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID5096249
Molecular FormulaC21H12N2O6
Molecular Weight388.34 g/mol
Exact Mass388.07
IUPAC Namephenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C21H12N2O6/c24-19-17-10-9-13(21(26)29-16-7-2-1-3-8-16)11-18(17)20(25)22(19)14-5-4-6-15(12-14)23(27)28/h1-12H
InChIKeyNPRNIZMAQWOFMH-UHFFFAOYSA-N
XLogP3.61
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096381
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 5096249) is phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C(Oc1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O.
What is the InChIKey of phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NPRNIZMAQWOFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O6/c24-19-17-10-9-13(21(26)29-16-7-2-1-3-8-16)11-18(17)20(25)22(19)14-5-4-6-15(12-14)23(27)28/h1-12H.
What are the key properties of phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 388.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 5096249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).