3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione

C23H17BrN2O3 — CID 175479771

About 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175479771) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175479771
• Molecular Formula: C23H17BrN2O3
• Molecular Weight: 449.30 g/mol
• Exact Mass: 448.04
• IUPAC Name: 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C=C1c2cccc(C#Cc3ccc(CBr)cc3)c2CN1C1CCC(=O)NC1=O
• InChI: InChI=1S/C23H17BrN2O3/c24-12-16-6-4-15(5-7-16)8-9-17-2-1-3-18-19(17)13-26(21(18)14-27)20-10-11-22(28)25-23(20)29/h1-7,20H,10-13H2,(H,25,28,29)
• InChIKey: QOMCJKLZBGFZOZ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.30
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175479771) is 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C=C1c2cccc(C#Cc3ccc(CBr)cc3)c2CN1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QOMCJKLZBGFZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-12-16-6-4-15(5-7-16)8-9-17-2-1-3-18-19(17)13-26(21(18)14-27)20-10-11-22(28)25-23(20)29/h1-7,20H,10-13H2,(H,25,28,29).

What are the key properties of 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 449.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175479771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).