(2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide

C23H21BrN4O5 — CID 172624794

About (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide

(2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide (PubChem CID 172624794) has the molecular formula C23H21BrN4O5 and a molecular weight of 513.35 g/mol. Its IUPAC name is (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide.

Molecular Properties

• Compound Name: (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide
• PubChem CID: 172624794
• Molecular Formula: C23H21BrN4O5
• Molecular Weight: 513.35 g/mol
• Exact Mass: 512.07
• IUPAC Name: (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide
• SMILES: O=C1CCC(N2Cc3cc(CNC(=O)/C(Cc4ccc(Br)cc4)=N/O)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H21BrN4O5/c24-16-4-1-13(2-5-16)10-18(27-33)21(30)25-11-14-3-6-17-15(9-14)12-28(23(17)32)19-7-8-20(29)26-22(19)31/h1-6,9,19,33H,7-8,10-12H2,(H,25,30)(H,26,29,31)/b27-18+
• InChIKey: VTCJNNKXXHGPMU-OVVQPSECSA-N
• XLogP: 1.90
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide?

The IUPAC name of (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide (CID 172624794) is (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide.

What is the SMILES notation for (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide?

The canonical SMILES for (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide is O=C1CCC(N2Cc3cc(CNC(=O)/C(Cc4ccc(Br)cc4)=N/O)ccc3C2=O)C(=O)N1.

What is the InChIKey of (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide?

The InChIKey is VTCJNNKXXHGPMU-OVVQPSECSA-N. The full InChI is InChI=1S/C23H21BrN4O5/c24-16-4-1-13(2-5-16)10-18(27-33)21(30)25-11-14-3-6-17-15(9-14)12-28(23(17)32)19-7-8-20(29)26-22(19)31/h1-6,9,19,33H,7-8,10-12H2,(H,25,30)(H,26,29,31)/b27-18+.

What are the key properties of (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide?

(2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide has a molecular weight of 513.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 172624794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).