3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

C17H12N2O6 — CID 2865084

IUPAC3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H12N2O6/c20-14(21)9-13(10-5-2-1-3-6-10)18-16(22)11-7-4-8-12(19(24)25)15(11)17(18)23/h1-8,13H,9H2,(H,20,21)
InChIKeyWNXPSCOODSMEKU-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.41
Rot. Bonds5

About 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (PubChem CID 2865084) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
PubChem CID2865084
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H12N2O6/c20-14(21)9-13(10-5-2-1-3-6-10)18-16(22)11-7-4-8-12(19(24)25)15(11)17(18)23/h1-8,13H,9H2,(H,20,21)
InChIKeyWNXPSCOODSMEKU-UHFFFAOYSA-N
XLogP2.41
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1h-Isoindole-1,3(2h)-dione, 4-nitro-2-phenyl-
CID 272783
2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 272738
4-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid
CID 798266
2-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1-phenylethyl)propanamide
CID 2914467
N-cycloheptyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 8195590
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate
CID 9112714
2-cyclohexyl-4-nitro-1H-isoindole-1,3(2H)-dione
CID 4032336
2-(3-acetylphenyl)-4-nitro-1H-isoindole-1,3(2H)-dione
CID 830807
2-Benzyl-4-nitro-isoindole-1,3-dione
CID 233212
4-(4-Nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
4-nitro-2-(1-phenylethyl)-1H-isoindole-1,3(2H)-dione
CID 2827467
3-(4-Nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-N-m-tolyl-propionamide
CID 1115307

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (CID 2865084) is 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The InChIKey is WNXPSCOODSMEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c20-14(21)9-13(10-5-2-1-3-6-10)18-16(22)11-7-4-8-12(19(24)25)15(11)17(18)23/h1-8,13H,9H2,(H,20,21).
What are the key properties of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid has a molecular weight of 340.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 2865084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).