ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate

C20H16ClN3O6 — CID 18579860

IUPACethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClN3O6/c1-2-29-20(26)19-17(30-12-13-6-5-7-14(10-13)24(27)28)11-18(25)23(22-19)16-9-4-3-8-15(16)21/h3-11H,2,12H2,1H3
InChIKeyFJVMTXBZVXXPON-UHFFFAOYSA-N
MW429.82 g/mol
LogP3.55
Rot. Bonds7

About ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate

ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate (PubChem CID 18579860) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate
PubChem CID18579860
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Nameethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClN3O6/c1-2-29-20(26)19-17(30-12-13-6-5-7-14(10-13)24(27)28)11-18(25)23(22-19)16-9-4-3-8-15(16)21/h3-11H,2,12H2,1H3
InChIKeyFJVMTXBZVXXPON-UHFFFAOYSA-N
XLogP3.55
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-6-oxo-1-(o-tolyl)-1,6-dihydropyridazine-3-carboxylate
CID 7588694
Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-6-oxo-1-(p-tolyl)-1,6-dihydropyridazine-3-carboxylate
CID 7588696
Ethyl 4-[(2-chlorophenyl)methoxy]-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7588685
Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate
CID 7588693
Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 18579925
Ethyl 1-(2-chlorophenyl)-4-[(2-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7588505
Ethyl 1-(2-chlorophenyl)-4-[(3-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7588508
Ethyl 1-(2-chlorophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7588511
Ethyl 1-(4-fluorophenyl)-4-((3-nitrobenzyl)oxy)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7588651
Ethyl 1-(4-fluorophenyl)-4-[(4-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7588677
Ethyl 4-((4-chlorobenzyl)oxy)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7588692
Ethyl 4-((3-chlorobenzyl)oxy)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7588701

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate (CID 18579860) is ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The InChIKey is FJVMTXBZVXXPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c1-2-29-20(26)19-17(30-12-13-6-5-7-14(10-13)24(27)28)11-18(25)23(22-19)16-9-4-3-8-15(16)21/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate has a molecular weight of 429.82 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).