methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate

C15H15N3O5 — CID 7665293

IUPACmethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OC)n1nc(-c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIInChI=1S/C15H15N3O5/c1-3-13(15(20)23-2)17-14(19)9-8-12(16-17)10-4-6-11(7-5-10)18(21)22/h4-9,13H,3H2,1-2H3/t13-/m0/s1
InChIKeyDCFXCZFAHAJNCV-ZDUSSCGKSA-N
MW317.30 g/mol
LogP1.94
Rot. Bonds5

About methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate

methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate (PubChem CID 7665293) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
PubChem CID7665293
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Namemethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OC)n1nc(-c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIInChI=1S/C15H15N3O5/c1-3-13(15(20)23-2)17-14(19)9-8-12(16-17)10-4-6-11(7-5-10)18(21)22/h4-9,13H,3H2,1-2H3/t13-/m0/s1
InChIKeyDCFXCZFAHAJNCV-ZDUSSCGKSA-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-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
CID 7665302
methyl (2S)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666078
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
CID 7663599
ethyl (2R)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660182
2-ethyl-6-(4-nitrophenyl)-3-oxopyridazine-4-carbohydrazide
CID 82445305
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7663294
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121033533
2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile
CID 7665444
(2R)-N-(3,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623281
ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 100785584
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate (CID 7665293) is methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate is CC[C@@H](C(=O)OC)n1nc(-c2ccc([N+](=O)[O-])cc2)ccc1=O.
What is the InChIKey of methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate?
The InChIKey is DCFXCZFAHAJNCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-3-13(15(20)23-2)17-14(19)9-8-12(16-17)10-4-6-11(7-5-10)18(21)22/h4-9,13H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate?
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate 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 methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 7665293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).