ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate

C15H14N4O6 — CID 100785584

IUPACethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn(CC(N)=O)c1=O
InChIInChI=1S/C15H14N4O6/c1-2-25-15(22)11-7-12(17-18(14(11)21)8-13(16)20)9-3-5-10(6-4-9)19(23)24/h3-7H,2,8H2,1H3,(H2,16,20)
InChIKeyCZTZWQKUSQCWRW-UHFFFAOYSA-N
MW346.30 g/mol
LogP0.48
Rot. Bonds6

About ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate

ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 100785584) has the molecular formula C15H14N4O6 and a molecular weight of 346.30 g/mol. Its IUPAC name is ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate
PubChem CID100785584
Molecular FormulaC15H14N4O6
Molecular Weight346.30 g/mol
Exact Mass346.09
IUPAC Nameethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn(CC(N)=O)c1=O
InChIInChI=1S/C15H14N4O6/c1-2-25-15(22)11-7-12(17-18(14(11)21)8-13(16)20)9-3-5-10(6-4-9)19(23)24/h3-7H,2,8H2,1H3,(H2,16,20)
InChIKeyCZTZWQKUSQCWRW-UHFFFAOYSA-N
XLogP0.48
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
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 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785607
ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate
CID 100785538
2-ethyl-6-(4-nitrophenyl)-3-oxopyridazine-4-carbohydrazide
CID 82445305
4-acetyl-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82446951
ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
CID 7665302
ethyl 6-(4-ethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
CID 100785448
4-amino-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82467572
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389
2-(2-amino-2-oxoethyl)-6-(3-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785224
ethyl 8-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 76849694
ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate (CID 100785584) is ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate is CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn(CC(N)=O)c1=O.
What is the InChIKey of ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is CZTZWQKUSQCWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O6/c1-2-25-15(22)11-7-12(17-18(14(11)21)8-13(16)20)9-3-5-10(6-4-9)19(23)24/h3-7H,2,8H2,1H3,(H2,16,20).
What are the key properties of ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate?
ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 346.30 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 100785584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).