methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate

C13H11N3O5 — CID 63982812

IUPACmethyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc([N+](=O)[O-])c(C)c2)ccc1=O
InChIInChI=1S/C13H11N3O5/c1-8-7-9(3-4-10(8)16(19)20)15-6-5-11(17)12(14-15)13(18)21-2/h3-7H,1-2H3
InChIKeyXNRDKPYBLTVUEL-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.24
Rot. Bonds3

About methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate

methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 63982812) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID63982812
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Namemethyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc([N+](=O)[O-])c(C)c2)ccc1=O
InChIInChI=1S/C13H11N3O5/c1-8-7-9(3-4-10(8)16(19)20)15-6-5-11(17)12(14-15)13(18)21-2/h3-7H,1-2H3
InChIKeyXNRDKPYBLTVUEL-UHFFFAOYSA-N
XLogP1.24
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(4-fluoro-3-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981311
methyl 1-(4-fluoro-2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981095
methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 107335673
methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953640
methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 2764302
methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63980657
methyl 1-(3-ethoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63981532
methyl 2-nitro-5-pyrazol-1-ylbenzoate
CID 58565081
methyl 1-(4-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63953235
1-(3-chlorophenyl)-N-(4-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7692939
(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55668873
ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate
CID 63952405

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate (CID 63982812) is methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccc([N+](=O)[O-])c(C)c2)ccc1=O.
What is the InChIKey of methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is XNRDKPYBLTVUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8-7-9(3-4-10(8)16(19)20)15-6-5-11(17)12(14-15)13(18)21-2/h3-7H,1-2H3.
What are the key properties of methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate?
methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63982812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).