methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate

C13H13N3O4 — CID 102125203

IUPACmethyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
SMILESCOC(=O)C1=C(C)NN=CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-8-12(13(17)20-2)11(7-14-15-8)9-3-5-10(6-4-9)16(18)19/h3-7,11,15H,1-2H3
InChIKeyXCUFZDJEAFLGST-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.71
Rot. Bonds3

About methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate

methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate (PubChem CID 102125203) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
PubChem CID102125203
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namemethyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
SMILESCOC(=O)C1=C(C)NN=CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-8-12(13(17)20-2)11(7-14-15-8)9-3-5-10(6-4-9)16(18)19/h3-7,11,15H,1-2H3
InChIKeyXCUFZDJEAFLGST-UHFFFAOYSA-N
XLogP1.71
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate
CID 46830741
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
methyl (5R)-7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1181166
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 139669722
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate (CID 102125203) is methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate is COC(=O)C1=C(C)NN=CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is XCUFZDJEAFLGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8-12(13(17)20-2)11(7-14-15-8)9-3-5-10(6-4-9)16(18)19/h3-7,11,15H,1-2H3.
What are the key properties of methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate?
methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 102125203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).