3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C17H14N2O5 — CID 3847362

IUPAC3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14N2O5/c20-16(21)9-15(11-5-3-6-13(8-11)19(23)24)18-10-12-4-1-2-7-14(12)17(18)22/h1-8,15H,9-10H2,(H,20,21)
InChIKeyHTIMNPHZLWCSOW-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.77
Rot. Bonds5

About 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 3847362) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID3847362
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14N2O5/c20-16(21)9-15(11-5-3-6-13(8-11)19(23)24)18-10-12-4-1-2-7-14(12)17(18)22/h1-8,15H,9-10H2,(H,20,21)
InChIKeyHTIMNPHZLWCSOW-UHFFFAOYSA-N
XLogP2.77
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 3847362) is 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)CC(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is HTIMNPHZLWCSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-16(21)9-15(11-5-3-6-13(8-11)19(23)24)18-10-12-4-1-2-7-14(12)17(18)22/h1-8,15H,9-10H2,(H,20,21).
What are the key properties of 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 326.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 3847362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).