2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione

C17H14N2O6 — CID 2825592

IUPAC2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O6/c20-9-14(15(21)10-5-7-11(8-6-10)19(24)25)18-16(22)12-3-1-2-4-13(12)17(18)23/h1-8,14-15,20-21H,9H2
InChIKeyOXGKHXMLXGRJQR-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.29
Rot. Bonds5

About 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione

2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione (PubChem CID 2825592) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione
PubChem CID2825592
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O6/c20-9-14(15(21)10-5-7-11(8-6-10)19(24)25)18-16(22)12-3-1-2-4-13(12)17(18)23/h1-8,14-15,20-21H,9H2
InChIKeyOXGKHXMLXGRJQR-UHFFFAOYSA-N
XLogP1.29
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione (CID 2825592) is 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione?
The InChIKey is OXGKHXMLXGRJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c20-9-14(15(21)10-5-7-11(8-6-10)19(24)25)18-16(22)12-3-1-2-4-13(12)17(18)23/h1-8,14-15,20-21H,9H2.
What are the key properties of 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione?
2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione has a molecular weight of 342.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 2825592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).