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

C21H17N3O7 — CID 146171546

IUPACdimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC
InChIInChI=1S/C21H17N3O7/c1-30-20(26)16-12-17(19(25)13-6-4-3-5-7-13)22-23(18(16)21(27)31-2)14-8-10-15(11-9-14)24(28)29/h3-12,18H,1-2H3
InChIKeyFQZURFMOARVHSR-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.29
Rot. Bonds6

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

dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate (PubChem CID 146171546) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate
PubChem CID146171546
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Namedimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC
InChIInChI=1S/C21H17N3O7/c1-30-20(26)16-12-17(19(25)13-6-4-3-5-7-13)22-23(18(16)21(27)31-2)14-8-10-15(11-9-14)24(28)29/h3-12,18H,1-2H3
InChIKeyFQZURFMOARVHSR-UHFFFAOYSA-N
XLogP2.29
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate?
The IUPAC name of dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate (CID 146171546) is dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC.
What is the InChIKey of dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate?
The InChIKey is FQZURFMOARVHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7/c1-30-20(26)16-12-17(19(25)13-6-4-3-5-7-13)22-23(18(16)21(27)31-2)14-8-10-15(11-9-14)24(28)29/h3-12,18H,1-2H3.
What are the key properties of dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate?
dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate has a molecular weight of 423.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-benzoyl-2-(4-nitrophenyl)-3H-pyridazine-3,4-dicarboxylate is sourced from PubChem (CID 146171546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).