N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C24H19ClN4O4 — CID 2977022

About N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 2977022) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 2977022
• Molecular Formula: C24H19ClN4O4
• Molecular Weight: 462.89 g/mol
• Exact Mass: 462.11
• IUPAC Name: N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19ClN4O4/c25-18-9-8-16(14-17(18)24-27-19-5-1-2-6-22(19)33-24)26-23(30)15-7-10-20(21(13-15)29(31)32)28-11-3-4-12-28/h1-2,5-10,13-14H,3-4,11-12H2,(H,26,30)
• InChIKey: MIDGDZVMZDIHHH-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.89
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 2977022) is N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is MIDGDZVMZDIHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c25-18-9-8-16(14-17(18)24-27-19-5-1-2-6-22(19)33-24)26-23(30)15-7-10-20(21(13-15)29(31)32)28-11-3-4-12-28/h1-2,5-10,13-14H,3-4,11-12H2,(H,26,30).

What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 462.89 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2977022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).