2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine

C22H24Br2N4O5 — CID 167680433

About 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine

2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine (PubChem CID 167680433) has the molecular formula C22H24Br2N4O5 and a molecular weight of 584.26 g/mol. Its IUPAC name is 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine.

Molecular Properties

• Compound Name: 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine
• PubChem CID: 167680433
• Molecular Formula: C22H24Br2N4O5
• Molecular Weight: 584.26 g/mol
• Exact Mass: 582.01
• IUPAC Name: 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine
• SMILES: CNc1ccc2nc(C)oc2c1.Cc1nc2ccc(N(C)C(=O)CBr)cc2o1.O=C(O)CBr
• InChI: InChI=1S/C11H11BrN2O2.C9H10N2O.C2H3BrO2/c1-7-13-9-4-3-8(5-10(9)16-7)14(2)11(15)6-12;1-6-11-8-4-3-7(10-2)5-9(8)12-6;3-1-2(4)5/h3-5H,6H2,1-2H3;3-5,10H,1-2H3;1H2,(H,4,5)
• InChIKey: VLPSTBKJJRAINN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.26
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine?

The IUPAC name of 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine (CID 167680433) is 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine.

What is the SMILES notation for 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine?

The canonical SMILES for 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine is CNc1ccc2nc(C)oc2c1.Cc1nc2ccc(N(C)C(=O)CBr)cc2o1.O=C(O)CBr.

What is the InChIKey of 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine?

The InChIKey is VLPSTBKJJRAINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2.C9H10N2O.C2H3BrO2/c1-7-13-9-4-3-8(5-10(9)16-7)14(2)11(15)6-12;1-6-11-8-4-3-7(10-2)5-9(8)12-6;3-1-2(4)5/h3-5H,6H2,1-2H3;3-5,10H,1-2H3;1H2,(H,4,5).

What are the key properties of 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine?

2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine has a molecular weight of 584.26 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 167680433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).