1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone

C39H55BrN6O6 — CID 161109374

About 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone

1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone (PubChem CID 161109374) has the molecular formula C39H55BrN6O6 and a molecular weight of 783.81 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone
• PubChem CID: 161109374
• Molecular Formula: C39H55BrN6O6
• Molecular Weight: 783.81 g/mol
• Exact Mass: 782.34
• IUPAC Name: 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone
• SMILES: CC(=O)c1n[nH]c2c1C1CCC2C1.COCCBr.COCCn1nc(C(C)=O)c2c1C1CCC2C1.COCCn1nc2c(c1C(C)=O)C1CCC2C1
• InChI: InChI=1S/2C13H18N2O2.C10H12N2O.C3H7BrO/c1-8(16)13-11-9-3-4-10(7-9)12(11)14-15(13)5-6-17-2;1-8(16)12-11-9-3-4-10(7-9)13(11)15(14-12)5-6-17-2;1-5(13)9-8-6-2-3-7(4-6)10(8)12-11-9;1-5-3-2-4/h2*9-10H,3-7H2,1-2H3;6-7H,2-4H2,1H3,(H,11,12);2-3H2,1H3
• InChIKey: UJMJQSODDVWGHU-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 143.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.81
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone?

The IUPAC name of 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone (CID 161109374) is 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone.

What is the SMILES notation for 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone?

The canonical SMILES for 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone is CC(=O)c1n[nH]c2c1C1CCC2C1.COCCBr.COCCn1nc(C(C)=O)c2c1C1CCC2C1.COCCn1nc2c(c1C(C)=O)C1CCC2C1.

What is the InChIKey of 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone?

The InChIKey is UJMJQSODDVWGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N2O2.C10H12N2O.C3H7BrO/c1-8(16)13-11-9-3-4-10(7-9)12(11)14-15(13)5-6-17-2;1-8(16)12-11-9-3-4-10(7-9)13(11)15(14-12)5-6-17-2;1-5(13)9-8-6-2-3-7(4-6)10(8)12-11-9;1-5-3-2-4/h2*9-10H,3-7H2,1-2H3;6-7H,2-4H2,1H3,(H,11,12);2-3H2,1H3.

What are the key properties of 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone?

1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone has a molecular weight of 783.81 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-methoxyethane;1-(3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)ethanone;1-[3-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]ethanone;1-[4-(2-methoxyethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl]ethanone is sourced from PubChem (CID 161109374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).