ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate

C16H19N3O5 — CID 100974859

IUPACethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate
SMILESCCOC(=O)N1CC(C)=C(C)CN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c1-4-24-16(21)18-10-12(3)11(2)9-17(18)15(20)13-6-5-7-14(8-13)19(22)23/h5-8H,4,9-10H2,1-3H3
InChIKeyGMFXFYYHFBONAB-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.76
Rot. Bonds3

About ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate

ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate (PubChem CID 100974859) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate
PubChem CID100974859
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nameethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate
SMILESCCOC(=O)N1CC(C)=C(C)CN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c1-4-24-16(21)18-10-12(3)11(2)9-17(18)15(20)13-6-5-7-14(8-13)19(22)23/h5-8H,4,9-10H2,1-3H3
InChIKeyGMFXFYYHFBONAB-UHFFFAOYSA-N
XLogP2.76
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 7037159
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1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
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CID 142103484
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1421177
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate
CID 135079062

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate (CID 100974859) is ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate is CCOC(=O)N1CC(C)=C(C)CN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate?
The InChIKey is GMFXFYYHFBONAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-4-24-16(21)18-10-12(3)11(2)9-17(18)15(20)13-6-5-7-14(8-13)19(22)23/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate?
ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate is sourced from PubChem (CID 100974859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).