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

C20H9BrClF2N3O4 — CID 21214911

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

2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (PubChem CID 21214911) has the molecular formula C20H9BrClF2N3O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
• PubChem CID: 21214911
• Molecular Formula: C20H9BrClF2N3O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 506.94
• IUPAC Name: 2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
• SMILES: O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1Br
• InChI: InChI=1S/C20H9BrClF2N3O4/c21-13-3-2-10(27(29)30)6-11(13)19(28)25-9-1-4-18-17(5-9)26-20(31-18)12-7-15(23)16(24)8-14(12)22/h1-8H,(H,25,28)
• InChIKey: NDZZGNVLYSEYQY-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?

The IUPAC name of 2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (CID 21214911) is 2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.

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

The canonical SMILES for 2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1Br.

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

The InChIKey is NDZZGNVLYSEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9BrClF2N3O4/c21-13-3-2-10(27(29)30)6-11(13)19(28)25-9-1-4-18-17(5-9)26-20(31-18)12-7-15(23)16(24)8-14(12)22/h1-8H,(H,25,28).

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

2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide has a molecular weight of 508.66 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 21214911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).