3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate

C14H6Br4N3O4- — CID 4182735

About 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate

3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 4182735) has the molecular formula C14H6Br4N3O4- and a molecular weight of 599.84 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 4182735
• Molecular Formula: C14H6Br4N3O4-
• Molecular Weight: 599.84 g/mol
• Exact Mass: 595.71
• IUPAC Name: 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate
• SMILES: O=C([O-])C(Cc1cnc[nH]1)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
• InChI: InChI=1S/C14H7Br4N3O4/c15-8-6-7(9(16)11(18)10(8)17)13(23)21(12(6)22)5(14(24)25)1-4-2-19-3-20-4/h2-3,5H,1H2,(H,19,20)(H,24,25)/p-1
• InChIKey: ZEHYBFIGHOHRPX-UHFFFAOYSA-M
• XLogP: 2.42
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.84
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate (CID 4182735) is 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate is O=C([O-])C(Cc1cnc[nH]1)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.

What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is ZEHYBFIGHOHRPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7Br4N3O4/c15-8-6-7(9(16)11(18)10(8)17)13(23)21(12(6)22)5(14(24)25)1-4-2-19-3-20-4/h2-3,5H,1H2,(H,19,20)(H,24,25)/p-1.

What are the key properties of 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate?

3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 599.84 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 4182735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).