methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

C28H20BrNO7 — CID 3465438

About methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (PubChem CID 3465438) has the molecular formula C28H20BrNO7 and a molecular weight of 562.37 g/mol. Its IUPAC name is methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
• PubChem CID: 3465438
• Molecular Formula: C28H20BrNO7
• Molecular Weight: 562.37 g/mol
• Exact Mass: 561.04
• IUPAC Name: methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(c4ccc5ccccc5c4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
• InChI: InChI=1S/C28H20BrNO7/c1-37-28(36)30-26(34)16-9-8-14-17(22(16)27(30)35)10-18-23(20(31)11-19(29)25(18)33)21(14)15-7-6-12-4-2-3-5-13(12)24(15)32/h2-8,11,16-17,21-22,32H,9-10H2,1H3
• InChIKey: UVHGTHDRZLESRP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.37
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The IUPAC name of methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (CID 3465438) is methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The canonical SMILES for methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(c4ccc5ccccc5c4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.

What is the InChIKey of methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The InChIKey is UVHGTHDRZLESRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrNO7/c1-37-28(36)30-26(34)16-9-8-14-17(22(16)27(30)35)10-18-23(20(31)11-19(29)25(18)33)21(14)15-7-6-12-4-2-3-5-13(12)24(15)32/h2-8,11,16-17,21-22,32H,9-10H2,1H3.

What are the key properties of methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate has a molecular weight of 562.37 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 3465438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).