dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate

C23H19N3O8 — CID 11282705

IUPACdimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccc(C(C)=O)cc2)=NN(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC
InChIInChI=1S/C23H19N3O8/c1-13(27)14-4-6-15(7-5-14)21(28)19-12-18(22(29)33-2)20(23(30)34-3)25(24-19)16-8-10-17(11-9-16)26(31)32/h4-12,20H,1-3H3
InChIKeyADDJGUFLIDRFBD-UHFFFAOYSA-N
MW465.42 g/mol
LogP2.50
Rot. Bonds7

About dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate

dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate (PubChem CID 11282705) has the molecular formula C23H19N3O8 and a molecular weight of 465.42 g/mol. Its IUPAC name is dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate
PubChem CID11282705
Molecular FormulaC23H19N3O8
Molecular Weight465.42 g/mol
Exact Mass465.12
IUPAC Namedimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccc(C(C)=O)cc2)=NN(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC
InChIInChI=1S/C23H19N3O8/c1-13(27)14-4-6-15(7-5-14)21(28)19-12-18(22(29)33-2)20(23(30)34-3)25(24-19)16-8-10-17(11-9-16)26(31)32/h4-12,20H,1-3H3
InChIKeyADDJGUFLIDRFBD-UHFFFAOYSA-N
XLogP2.50
TPSA145.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate?
The IUPAC name of dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate (CID 11282705) is dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccc(C(C)=O)cc2)=NN(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC.
What is the InChIKey of dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate?
The InChIKey is ADDJGUFLIDRFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O8/c1-13(27)14-4-6-15(7-5-14)21(28)19-12-18(22(29)33-2)20(23(30)34-3)25(24-19)16-8-10-17(11-9-16)26(31)32/h4-12,20H,1-3H3.
What are the key properties of dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate?
dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate has a molecular weight of 465.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(4-acetylbenzoyl)-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate is sourced from PubChem (CID 11282705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).