1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea

C28H20N8O4 — CID 6417528

About 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea

1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea (PubChem CID 6417528) has the molecular formula C28H20N8O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
• PubChem CID: 6417528
• Molecular Formula: C28H20N8O4
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.16
• IUPAC Name: 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
• SMILES: N#CC(C#N)=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1
• InChI: InChI=1S/C28H20N8O4/c29-16-20(17-30)26(18-40-22-12-10-21(11-13-22)36(38)39)31-24-8-4-5-9-25(24)32-28(37)33-27-15-14-23(34-35-27)19-6-2-1-3-7-19/h1-15,31H,18H2,(H2,32,33,35,37)
• InChIKey: YFOBPOPVVKFUPX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 178.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The IUPAC name of 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea (CID 6417528) is 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea.

What is the SMILES notation for 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The canonical SMILES for 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea is N#CC(C#N)=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1.

What is the InChIKey of 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The InChIKey is YFOBPOPVVKFUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8O4/c29-16-20(17-30)26(18-40-22-12-10-21(11-13-22)36(38)39)31-24-8-4-5-9-25(24)32-28(37)33-27-15-14-23(34-35-27)19-6-2-1-3-7-19/h1-15,31H,18H2,(H2,32,33,35,37).

What are the key properties of 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea has a molecular weight of 532.52 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea is sourced from PubChem (CID 6417528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).