N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide

C21H13BrClN3O4 — CID 23883701

About N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide

N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide (PubChem CID 23883701) has the molecular formula C21H13BrClN3O4 and a molecular weight of 486.71 g/mol. Its IUPAC name is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
• PubChem CID: 23883701
• Molecular Formula: C21H13BrClN3O4
• Molecular Weight: 486.71 g/mol
• Exact Mass: 484.98
• IUPAC Name: N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
• SMILES: Cc1cc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H13BrClN3O4/c1-11-8-12(2-6-18(11)26(28)29)20(27)24-14-4-7-19-17(10-14)25-21(30-19)15-9-13(22)3-5-16(15)23/h2-10H,1H3,(H,24,27)
• InChIKey: MYUSOVAJNHGROR-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.71
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?

The IUPAC name of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide (CID 23883701) is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide.

What is the SMILES notation for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?

The canonical SMILES for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?

The InChIKey is MYUSOVAJNHGROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O4/c1-11-8-12(2-6-18(11)26(28)29)20(27)24-14-4-7-19-17(10-14)25-21(30-19)15-9-13(22)3-5-16(15)23/h2-10H,1H3,(H,24,27).

What are the key properties of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?

N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 486.71 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 23883701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).