2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide

C19H14N4O6 — CID 7663979

IUPAC2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N4O6/c24-18(20-14-3-1-2-4-15(14)23(26)27)10-22-19(25)8-6-13(21-22)12-5-7-16-17(9-12)29-11-28-16/h1-9H,10-11H2,(H,20,24)
InChIKeyFWDDCKZRDJLENV-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.19
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 7663979) has the molecular formula C19H14N4O6 and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
PubChem CID7663979
Molecular FormulaC19H14N4O6
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N4O6/c24-18(20-14-3-1-2-4-15(14)23(26)27)10-22-19(25)8-6-13(21-22)12-5-7-16-17(9-12)29-11-28-16/h1-9H,10-11H2,(H,20,24)
InChIKeyFWDDCKZRDJLENV-UHFFFAOYSA-N
XLogP2.19
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.19
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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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 121051183
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 7672479
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 23612570
N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665617
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663331
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 121051243
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 121051298
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121051180
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376463

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide (CID 7663979) is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide is O=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is FWDDCKZRDJLENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O6/c24-18(20-14-3-1-2-4-15(14)23(26)27)10-22-19(25)8-6-13(21-22)12-5-7-16-17(9-12)29-11-28-16/h1-9H,10-11H2,(H,20,24).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide?
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 394.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 7663979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).