3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide

C21H14N6O6 — CID 122308001

IUPAC3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
SMILESO=C(Nc1ccc(Oc2ccc(-n3cccc3)nn2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N6O6/c28-21(14-11-16(26(29)30)13-17(12-14)27(31)32)22-15-3-5-18(6-4-15)33-20-8-7-19(23-24-20)25-9-1-2-10-25/h1-13H,(H,22,28)
InChIKeyKXMCFMBMTRQCTB-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.13
Rot. Bonds7

About 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide

3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide (PubChem CID 122308001) has the molecular formula C21H14N6O6 and a molecular weight of 446.38 g/mol. Its IUPAC name is 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
PubChem CID122308001
Molecular FormulaC21H14N6O6
Molecular Weight446.38 g/mol
Exact Mass446.10
IUPAC Name3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
SMILESO=C(Nc1ccc(Oc2ccc(-n3cccc3)nn2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N6O6/c28-21(14-11-16(26(29)30)13-17(12-14)27(31)32)22-15-3-5-18(6-4-15)33-20-8-7-19(23-24-20)25-9-1-2-10-25/h1-13H,(H,22,28)
InChIKeyKXMCFMBMTRQCTB-UHFFFAOYSA-N
XLogP4.13
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309180
4-cyano-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122307861
3-(4-fluorophenoxy)-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122307912
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide
CID 122309556
2,6-difluoro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122307665
N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]cyclopropanecarboxamide
CID 122307702
4-pentoxy-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122307900
N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]furan-2-carboxamide
CID 122307682
N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]quinoxaline-2-carboxamide
CID 122307854
1-methyl-3-phenyl-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]pyrazole-5-carboxamide
CID 122307817
N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]pentanamide
CID 122307637
2-oxo-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]chromene-3-carboxamide
CID 122307699

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide (CID 122308001) is 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide is O=C(Nc1ccc(Oc2ccc(-n3cccc3)nn2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide?
The InChIKey is KXMCFMBMTRQCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O6/c28-21(14-11-16(26(29)30)13-17(12-14)27(31)32)22-15-3-5-18(6-4-15)33-20-8-7-19(23-24-20)25-9-1-2-10-25/h1-13H,(H,22,28).
What are the key properties of 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide?
3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide has a molecular weight of 446.38 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide is sourced from PubChem (CID 122308001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).