2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one

C17H14N2O4 — CID 53275939

IUPAC2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one
SMILESCC(=O)CC1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c1-11(20)10-16-14-4-2-3-5-15(14)17(21)18(16)12-6-8-13(9-7-12)19(22)23/h2-9,16H,10H2,1H3
InChIKeyYQQIAEDZPCGEAC-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.28
Rot. Bonds4

About 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one

2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one (PubChem CID 53275939) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one
PubChem CID53275939
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one
SMILESCC(=O)CC1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c1-11(20)10-16-14-4-2-3-5-15(14)17(21)18(16)12-6-8-13(9-7-12)19(22)23/h2-9,16H,10H2,1H3
InChIKeyYQQIAEDZPCGEAC-UHFFFAOYSA-N
XLogP3.28
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
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 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one?
The IUPAC name of 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one (CID 53275939) is 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one is CC(=O)CC1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one?
The InChIKey is YQQIAEDZPCGEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11(20)10-16-14-4-2-3-5-15(14)17(21)18(16)12-6-8-13(9-7-12)19(22)23/h2-9,16H,10H2,1H3.
What are the key properties of 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one?
2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one has a molecular weight of 310.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one is sourced from PubChem (CID 53275939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).