5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate

C21H21Br2N3O6 — CID 157334244

About 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate

5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate (PubChem CID 157334244) has the molecular formula C21H21Br2N3O6 and a molecular weight of 571.22 g/mol. Its IUPAC name is 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
• PubChem CID: 157334244
• Molecular Formula: C21H21Br2N3O6
• Molecular Weight: 571.22 g/mol
• Exact Mass: 568.98
• IUPAC Name: 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOc1noc2ccc(Br)cc12.O=c1[nH]oc2ccc(Br)cc12
• InChI: InChI=1S/C14H17BrN2O4.C7H4BrNO2/c1-14(2,3)20-13(18)16-6-7-19-12-10-8-9(15)4-5-11(10)21-17-12;8-4-1-2-6-5(3-4)7(10)9-11-6/h4-5,8H,6-7H2,1-3H3,(H,16,18);1-3H,(H,9,10)
• InChIKey: BFQMIMFABFQUDV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 119.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.22
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?

The IUPAC name of 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate (CID 157334244) is 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate.

What is the SMILES notation for 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?

The canonical SMILES for 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1noc2ccc(Br)cc12.O=c1[nH]oc2ccc(Br)cc12.

What is the InChIKey of 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?

The InChIKey is BFQMIMFABFQUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4.C7H4BrNO2/c1-14(2,3)20-13(18)16-6-7-19-12-10-8-9(15)4-5-11(10)21-17-12;8-4-1-2-6-5(3-4)7(10)9-11-6/h4-5,8H,6-7H2,1-3H3,(H,16,18);1-3H,(H,9,10).

What are the key properties of 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?

5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate has a molecular weight of 571.22 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 157334244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).