ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate

C20H17N3O6 — CID 7588646

IUPACethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-2-28-20(25)19-17(29-13-14-7-6-10-16(11-14)23(26)27)12-18(24)22(21-19)15-8-4-3-5-9-15/h3-12H,2,13H2,1H3
InChIKeyOIJJLVDTTUXKST-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.90
Rot. Bonds7

About ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate

ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 7588646) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID7588646
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Nameethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-2-28-20(25)19-17(29-13-14-7-6-10-16(11-14)23(26)27)12-18(24)22(21-19)15-8-4-3-5-9-15/h3-12H,2,13H2,1H3
InChIKeyOIJJLVDTTUXKST-UHFFFAOYSA-N
XLogP2.90
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.90
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 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
CID 7588497
ethyl 4-[(4-nitrobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839286
ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 18579741
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 16874416
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579654
ethyl 1-(3-bromophenyl)-4-[(2-chlorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 16874434
ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate
CID 170872010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (CID 7588646) is ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is OIJJLVDTTUXKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-2-28-20(25)19-17(29-13-14-7-6-10-16(11-14)23(26)27)12-18(24)22(21-19)15-8-4-3-5-9-15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 7588646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).