methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate

C26H19N3O6 — CID 20999232

IUPACmethyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C26H19N3O6/c1-35-26(32)23-22(17-9-4-2-5-10-17)24(18-11-6-3-7-12-18)27-28(25(23)31)16-21(30)19-13-8-14-20(15-19)29(33)34/h2-15H,16H2,1H3
InChIKeyDOYNBNPPMCYVBJ-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.16
Rot. Bonds7

About methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate

methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 20999232) has the molecular formula C26H19N3O6 and a molecular weight of 469.45 g/mol. Its IUPAC name is methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
PubChem CID20999232
Molecular FormulaC26H19N3O6
Molecular Weight469.45 g/mol
Exact Mass469.13
IUPAC Namemethyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C26H19N3O6/c1-35-26(32)23-22(17-9-4-2-5-10-17)24(18-11-6-3-7-12-18)27-28(25(23)31)16-21(30)19-13-8-14-20(15-19)29(33)34/h2-15H,16H2,1H3
InChIKeyDOYNBNPPMCYVBJ-UHFFFAOYSA-N
XLogP4.16
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
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

methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852
methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999235
6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one
CID 105061887
methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate
CID 2242118
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
CID 62131043
N-(2-chloro-4-nitrophenyl)-2-methyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790617
2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790705
5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16905920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate (CID 20999232) is methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate is COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is DOYNBNPPMCYVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O6/c1-35-26(32)23-22(17-9-4-2-5-10-17)24(18-11-6-3-7-12-18)27-28(25(23)31)16-21(30)19-13-8-14-20(15-19)29(33)34/h2-15H,16H2,1H3.
What are the key properties of methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 469.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 20999232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).