[1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate

C12H9N3O5 — CID 5103852

IUPAC[1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate
SMILESCC(=O)Oc1ccc(=O)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H9N3O5/c1-8(16)20-11-6-7-12(17)14(13-11)9-2-4-10(5-3-9)15(18)19/h2-7H,1H3
InChIKeyOZWPUZSKSNPFCS-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.07
Rot. Bonds3

About [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate

[1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate (PubChem CID 5103852) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate
PubChem CID5103852
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name[1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate
SMILESCC(=O)Oc1ccc(=O)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H9N3O5/c1-8(16)20-11-6-7-12(17)14(13-11)9-2-4-10(5-3-9)15(18)19/h2-7H,1H3
InChIKeyOZWPUZSKSNPFCS-UHFFFAOYSA-N
XLogP1.07
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.07
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

1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184
methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 175673444
6-methoxy-2-phenylpyridazin-3-one
CID 6456935
1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione
CID 12863309
5-amino-1-(4-nitrophenyl)imidazole-4-carboxamide
CID 141054200
(2-chloro-4-nitrophenyl) acetate
CID 14345185

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate?
The IUPAC name of [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate (CID 5103852) is [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate.
What is the SMILES notation for [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate?
The canonical SMILES for [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate is CC(=O)Oc1ccc(=O)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate?
The InChIKey is OZWPUZSKSNPFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c1-8(16)20-11-6-7-12(17)14(13-11)9-2-4-10(5-3-9)15(18)19/h2-7H,1H3.
What are the key properties of [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate?
[1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate has a molecular weight of 275.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate is sourced from PubChem (CID 5103852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).