3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid

C17H12N2O6 — CID 50877798

IUPAC3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O6/c20-15(21)9-14(10-5-7-11(8-6-10)19(24)25)18-16(22)12-3-1-2-4-13(12)17(18)23/h1-8,14H,9H2,(H,20,21)
InChIKeyANPNWHGFLWDDBE-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.41
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid

3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid (PubChem CID 50877798) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid
PubChem CID50877798
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O6/c20-15(21)9-14(10-5-7-11(8-6-10)19(24)25)18-16(22)12-3-1-2-4-13(12)17(18)23/h1-8,14H,9H2,(H,20,21)
InChIKeyANPNWHGFLWDDBE-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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid (CID 50877798) is 3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid is O=C(O)CC(c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is ANPNWHGFLWDDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c20-15(21)9-14(10-5-7-11(8-6-10)19(24)25)18-16(22)12-3-1-2-4-13(12)17(18)23/h1-8,14H,9H2,(H,20,21).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid?
3-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic 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-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 50877798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).