[2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate

C23H20Cl2N6O7 — CID 163355728

About [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate

[2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate (PubChem CID 163355728) has the molecular formula C23H20Cl2N6O7 and a molecular weight of 563.35 g/mol. Its IUPAC name is [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate.

Molecular Properties

• Compound Name: [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate
• PubChem CID: 163355728
• Molecular Formula: C23H20Cl2N6O7
• Molecular Weight: 563.35 g/mol
• Exact Mass: 562.08
• IUPAC Name: [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate
• SMILES: O=C(Nc1cccnc1)OCC(NC(=O)C(Cl)Cl)C(OC(=O)Nc1cccnc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H20Cl2N6O7/c24-20(25)21(32)30-18(13-37-22(33)28-15-3-1-9-26-11-15)19(14-5-7-17(8-6-14)31(35)36)38-23(34)29-16-4-2-10-27-12-16/h1-12,18-20H,13H2,(H,28,33)(H,29,34)(H,30,32)
• InChIKey: HQIIJGCPAWUQKF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 174.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.35
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate?

The IUPAC name of [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate (CID 163355728) is [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate.

What is the SMILES notation for [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate?

The canonical SMILES for [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate is O=C(Nc1cccnc1)OCC(NC(=O)C(Cl)Cl)C(OC(=O)Nc1cccnc1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate?

The InChIKey is HQIIJGCPAWUQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O7/c24-20(25)21(32)30-18(13-37-22(33)28-15-3-1-9-26-11-15)19(14-5-7-17(8-6-14)31(35)36)38-23(34)29-16-4-2-10-27-12-16/h1-12,18-20H,13H2,(H,28,33)(H,29,34)(H,30,32).

What are the key properties of [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate?

[2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate has a molecular weight of 563.35 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate is sourced from PubChem (CID 163355728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).