[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate

C21H16N4O8 — CID 4847128

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O8/c1-12-8-16(26)20(23-24(12)14-4-2-3-5-15(14)25(29)30)21(28)31-10-19(27)22-13-6-7-17-18(9-13)33-11-32-17/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyBUMKEYCOKXIZCC-UHFFFAOYSA-N
MW452.38 g/mol
LogP1.97
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 4847128) has the molecular formula C21H16N4O8 and a molecular weight of 452.38 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID4847128
Molecular FormulaC21H16N4O8
Molecular Weight452.38 g/mol
Exact Mass452.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O8/c1-12-8-16(26)20(23-24(12)14-4-2-3-5-15(14)25(29)30)21(28)31-10-19(27)22-13-6-7-17-18(9-13)33-11-32-17/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyBUMKEYCOKXIZCC-UHFFFAOYSA-N
XLogP1.97
TPSA151.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate with MolForge

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Related Compounds

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971250
(2-anilino-2-oxoethyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124998
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352335
N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289
[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125444
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
CID 25493933
methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate
CID 51132446
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2380336
N-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981
N-(4-aminocyclohexyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 119475112
N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 46628189

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate (CID 4847128) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is BUMKEYCOKXIZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O8/c1-12-8-16(26)20(23-24(12)14-4-2-3-5-15(14)25(29)30)21(28)31-10-19(27)22-13-6-7-17-18(9-13)33-11-32-17/h2-9H,10-11H2,1H3,(H,22,27).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 452.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 4847128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).