2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide

C22H18N6O5 — CID 46907378

IUPAC2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3ccccc3[N+](=O)[O-])c(=O)c12
InChIInChI=1S/C22H18N6O5/c1-14-20-21(33-26-14)17(11-15-7-3-2-4-8-15)25-27(22(20)30)13-19(29)24-23-12-16-9-5-6-10-18(16)28(31)32/h2-10,12H,11,13H2,1H3,(H,24,29)/b23-12-
InChIKeyAMXSQOWILBBAGC-FMCGGJTJSA-N
MW446.42 g/mol
LogP2.34
Rot. Bonds7

About 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide

2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 46907378) has the molecular formula C22H18N6O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID46907378
Molecular FormulaC22H18N6O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Name2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3ccccc3[N+](=O)[O-])c(=O)c12
InChIInChI=1S/C22H18N6O5/c1-14-20-21(33-26-14)17(11-15-7-3-2-4-8-15)25-27(22(20)30)13-19(29)24-23-12-16-9-5-6-10-18(16)28(31)32/h2-10,12H,11,13H2,1H3,(H,24,29)/b23-12-
InChIKeyAMXSQOWILBBAGC-FMCGGJTJSA-N
XLogP2.34
TPSA145.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
CID 46907582
2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 46907376
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5453466
N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 6062602
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
2-[benzenesulfonyl(benzyl)amino]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 2247598
5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 70689657
2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 118433624
2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 86580117

Frequently Asked Questions

What is the IUPAC name of 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (CID 46907378) is 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is Cc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3ccccc3[N+](=O)[O-])c(=O)c12.
What is the InChIKey of 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is AMXSQOWILBBAGC-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H18N6O5/c1-14-20-21(33-26-14)17(11-15-7-3-2-4-8-15)25-27(22(20)30)13-19(29)24-23-12-16-9-5-6-10-18(16)28(31)32/h2-10,12H,11,13H2,1H3,(H,24,29)/b23-12-.
What are the key properties of 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 446.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 46907378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).