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

C21H13Cl2N3O4 — CID 21212625

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

2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide (PubChem CID 21212625) has the molecular formula C21H13Cl2N3O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is 2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
• PubChem CID: 21212625
• Molecular Formula: C21H13Cl2N3O4
• Molecular Weight: 442.26 g/mol
• Exact Mass: 441.03
• IUPAC Name: 2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
• SMILES: Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nc2c1
• InChI: InChI=1S/C21H13Cl2N3O4/c1-11-2-7-19-18(8-11)25-21(30-19)12-3-6-15(22)17(9-12)24-20(27)14-5-4-13(26(28)29)10-16(14)23/h2-10H,1H3,(H,24,27)
• InChIKey: RTXDSUGVZKFNHZ-UHFFFAOYSA-N
• XLogP: 6.27
• 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	442.26
LogP ≤ 5	6.27
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 2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide (CID 21212625) is 2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide.

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

The canonical SMILES for 2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide is Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nc2c1.

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

The InChIKey is RTXDSUGVZKFNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4/c1-11-2-7-19-18(8-11)25-21(30-19)12-3-6-15(22)17(9-12)24-20(27)14-5-4-13(26(28)29)10-16(14)23/h2-10H,1H3,(H,24,27).

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

2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide has a molecular weight of 442.26 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 21212625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).