2-(chloromethyl)-5-nitroisoindole-1,3-dione

C9H5ClN2O4 — CID 3016883

IUPAC2-(chloromethyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCl
InChIInChI=1S/C9H5ClN2O4/c10-4-11-8(13)6-2-1-5(12(15)16)3-7(6)9(11)14/h1-3H,4H2
InChIKeyYXMUGXUCSVUONH-UHFFFAOYSA-N
MW240.60 g/mol
LogP1.39
Rot. Bonds2

About 2-(chloromethyl)-5-nitroisoindole-1,3-dione

2-(chloromethyl)-5-nitroisoindole-1,3-dione (PubChem CID 3016883) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 2-(chloromethyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(chloromethyl)-5-nitroisoindole-1,3-dione
PubChem CID3016883
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name2-(chloromethyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCl
InChIInChI=1S/C9H5ClN2O4/c10-4-11-8(13)6-2-1-5(12(15)16)3-7(6)9(11)14/h1-3H,4H2
InChIKeyYXMUGXUCSVUONH-UHFFFAOYSA-N
XLogP1.39
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.60
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-(chloromethyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(chloromethyl)-5-nitroisoindole-1,3-dione (CID 3016883) is 2-(chloromethyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(chloromethyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(chloromethyl)-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCl.
What is the InChIKey of 2-(chloromethyl)-5-nitroisoindole-1,3-dione?
The InChIKey is YXMUGXUCSVUONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c10-4-11-8(13)6-2-1-5(12(15)16)3-7(6)9(11)14/h1-3H,4H2.
What are the key properties of 2-(chloromethyl)-5-nitroisoindole-1,3-dione?
2-(chloromethyl)-5-nitroisoindole-1,3-dione has a molecular weight of 240.60 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 3016883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).