2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide

C21H20N4O6 — CID 121050441

IUPAC2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc([N+](=O)[O-])ccc3OC)n2)cc1
InChIInChI=1S/C21H20N4O6/c1-3-31-16-7-4-14(5-8-16)17-9-11-21(27)24(23-17)13-20(26)22-18-12-15(25(28)29)6-10-19(18)30-2/h4-12H,3,13H2,1-2H3,(H,22,26)
InChIKeyPFBRNXLXHNLQHX-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.86
Rot. Bonds8

About 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide

2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 121050441) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID121050441
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc([N+](=O)[O-])ccc3OC)n2)cc1
InChIInChI=1S/C21H20N4O6/c1-3-31-16-7-4-14(5-8-16)17-9-11-21(27)24(23-17)13-20(26)22-18-12-15(25(28)29)6-10-19(18)30-2/h4-12H,3,13H2,1-2H3,(H,22,26)
InChIKeyPFBRNXLXHNLQHX-UHFFFAOYSA-N
XLogP2.86
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide (CID 121050441) is 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide is CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc([N+](=O)[O-])ccc3OC)n2)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is PFBRNXLXHNLQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-3-31-16-7-4-14(5-8-16)17-9-11-21(27)24(23-17)13-20(26)22-18-12-15(25(28)29)6-10-19(18)30-2/h4-12H,3,13H2,1-2H3,(H,22,26).
What are the key properties of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide?
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 424.41 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 121050441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).