N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide

C20H19Cl2N3O4 — CID 18860088

About N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide

N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide (PubChem CID 18860088) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 18860088
• Molecular Formula: C20H19Cl2N3O4
• Molecular Weight: 436.30 g/mol
• Exact Mass: 435.08
• IUPAC Name: N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)N/C(=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H19Cl2N3O4/c1-20(2,3)19(27)24-17(11-14-15(21)5-4-6-16(14)22)18(26)23-12-7-9-13(10-8-12)25(28)29/h4-11H,1-3H3,(H,23,26)(H,24,27)/b17-11+
• InChIKey: SRHIZIKEWQUYMT-GZTJUZNOSA-N
• XLogP: 5.04
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.30
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_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 N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide (CID 18860088) is N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N/C(=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?

The InChIKey is SRHIZIKEWQUYMT-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-20(2,3)19(27)24-17(11-14-15(21)5-4-6-16(14)22)18(26)23-12-7-9-13(10-8-12)25(28)29/h4-11H,1-3H3,(H,23,26)(H,24,27)/b17-11+.

What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?

N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide has a molecular weight of 436.30 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18860088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).