2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione

C16H10N2O5 — CID 830807

IUPAC2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione
SMILESCC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C16H10N2O5/c1-9(19)10-4-2-5-11(8-10)17-15(20)12-6-3-7-13(18(22)23)14(12)16(17)21/h2-8H,1H3
InChIKeyKEMLYJWTBFYUFP-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.60
Rot. Bonds3

About 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione

2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione (PubChem CID 830807) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione
PubChem CID830807
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione
SMILESCC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C16H10N2O5/c1-9(19)10-4-2-5-11(8-10)17-15(20)12-6-3-7-13(18(22)23)14(12)16(17)21/h2-8H,1H3
InChIKeyKEMLYJWTBFYUFP-UHFFFAOYSA-N
XLogP2.60
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione (CID 830807) is 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione is CC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione?
The InChIKey is KEMLYJWTBFYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c1-9(19)10-4-2-5-11(8-10)17-15(20)12-6-3-7-13(18(22)23)14(12)16(17)21/h2-8H,1H3.
What are the key properties of 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione?
2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione has a molecular weight of 310.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 830807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).