2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione

C15H16BrNO4 — CID 118025387

IUPAC2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC1(CBr)OCCO1
InChIInChI=1S/C15H16BrNO4/c16-10-15(20-8-9-21-15)6-3-7-17-13(18)11-4-1-2-5-12(11)14(17)19/h1-2,4-5H,3,6-10H2
InChIKeyXXTMXDIVZVCJJZ-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.20
Rot. Bonds5

About 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione

2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione (PubChem CID 118025387) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione
PubChem CID118025387
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC1(CBr)OCCO1
InChIInChI=1S/C15H16BrNO4/c16-10-15(20-8-9-21-15)6-3-7-17-13(18)11-4-1-2-5-12(11)14(17)19/h1-2,4-5H,3,6-10H2
InChIKeyXXTMXDIVZVCJJZ-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione (CID 118025387) is 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCC1(CBr)OCCO1.
What is the InChIKey of 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is XXTMXDIVZVCJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-10-15(20-8-9-21-15)6-3-7-17-13(18)11-4-1-2-5-12(11)14(17)19/h1-2,4-5H,3,6-10H2.
What are the key properties of 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione?
2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 354.20 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(bromomethyl)-1,3-dioxolan-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 118025387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).