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

C25H16BrN3O4 — CID 3120651

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

N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide (PubChem CID 3120651) has the molecular formula C25H16BrN3O4 and a molecular weight of 502.32 g/mol. Its IUPAC name is N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
• PubChem CID: 3120651
• Molecular Formula: C25H16BrN3O4
• Molecular Weight: 502.32 g/mol
• Exact Mass: 501.03
• IUPAC Name: N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
• SMILES: Cc1cc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16BrN3O4/c1-14-12-15(8-10-22(14)29(31)32)24(30)27-16-9-11-23-21(13-16)28-25(33-23)19-6-2-5-18-17(19)4-3-7-20(18)26/h2-13H,1H3,(H,27,30)
• InChIKey: OJZVDSCSMDXFIF-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.32
LogP ≤ 5	6.88
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-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?

The IUPAC name of N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide (CID 3120651) is N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide.

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

The canonical SMILES for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)ccc1[N+](=O)[O-].

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

The InChIKey is OJZVDSCSMDXFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN3O4/c1-14-12-15(8-10-22(14)29(31)32)24(30)27-16-9-11-23-21(13-16)28-25(33-23)19-6-2-5-18-17(19)4-3-7-20(18)26/h2-13H,1H3,(H,27,30).

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

N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 502.32 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 3120651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).