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

C19H14N4O6 — CID 7665617

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)ccc1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N4O6/c24-18(20-13-4-6-16-17(9-13)29-11-28-16)10-22-19(25)7-5-15(21-22)12-2-1-3-14(8-12)23(26)27/h1-9H,10-11H2,(H,20,24)
InChIKeyZBTQGLNSINRVNL-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.19
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 7665617) has the molecular formula C19H14N4O6 and a molecular weight of 394.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID7665617
Molecular FormulaC19H14N4O6
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)ccc1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N4O6/c24-18(20-13-4-6-16-17(9-13)29-11-28-16)10-22-19(25)7-5-15(21-22)12-2-1-3-14(8-12)23(26)27/h1-9H,10-11H2,(H,20,24)
InChIKeyZBTQGLNSINRVNL-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

N-(3-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665621
N-(3,5-dichlorophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 41376567
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 121051183
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663979
N-(1,3-benzodioxol-5-yl)-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 7659439
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55824767
6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663929
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457
N-(1,3-benzodioxol-5-yl)-2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672290
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 121051298
N-(2,5-dimethylphenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665571
N-(2,4-dimethylphenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665589

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide (CID 7665617) is N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide is O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)ccc1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is ZBTQGLNSINRVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O6/c24-18(20-13-4-6-16-17(9-13)29-11-28-16)10-22-19(25)7-5-15(21-22)12-2-1-3-14(8-12)23(26)27/h1-9H,10-11H2,(H,20,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]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 N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 7665617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).