ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate

C15H15N3O5 — CID 7665302

IUPACethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1nc(-c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIInChI=1S/C15H15N3O5/c1-3-23-15(20)10(2)17-14(19)9-8-13(16-17)11-4-6-12(7-5-11)18(21)22/h4-10H,3H2,1-2H3/t10-/m0/s1
InChIKeyZZSDLSRLTLPKSE-JTQLQIEISA-N
MW317.30 g/mol
LogP1.94
Rot. Bonds5

About ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate

ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate (PubChem CID 7665302) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
PubChem CID7665302
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Nameethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1nc(-c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIInChI=1S/C15H15N3O5/c1-3-23-15(20)10(2)17-14(19)9-8-13(16-17)11-4-6-12(7-5-11)18(21)22/h4-10H,3H2,1-2H3/t10-/m0/s1
InChIKeyZZSDLSRLTLPKSE-JTQLQIEISA-N
XLogP1.94
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.94
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

ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
CID 7660048
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665293
ethyl (2R)-2-[6-oxo-3-(4-piperidin-1-ylphenyl)pyridazin-1-yl]propanoate
CID 7658883
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389
ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 100785584
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate
CID 154659110
4-acetyl-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82446951
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
2-ethyl-6-(4-nitrophenyl)-3-oxopyridazine-4-carbohydrazide
CID 82445305
2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile
CID 7665444

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate (CID 7665302) is ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate is CCOC(=O)[C@H](C)n1nc(-c2ccc([N+](=O)[O-])cc2)ccc1=O.
What is the InChIKey of ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate?
The InChIKey is ZZSDLSRLTLPKSE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N3O5/c1-3-23-15(20)10(2)17-14(19)9-8-13(16-17)11-4-6-12(7-5-11)18(21)22/h4-10H,3H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate?
ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate has a molecular weight of 317.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate is sourced from PubChem (CID 7665302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).