6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one

C13H11N3O5 — CID 105061887

IUPAC6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one
SMILESCOc1ccc(=O)n(CC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O5/c1-21-12-5-6-13(18)15(14-12)8-11(17)9-3-2-4-10(7-9)16(19)20/h2-7H,8H2,1H3
InChIKeyOBFCMQOBKZGHMG-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.04
Rot. Bonds5

About 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one

6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one (PubChem CID 105061887) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one
PubChem CID105061887
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one
SMILESCOc1ccc(=O)n(CC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O5/c1-21-12-5-6-13(18)15(14-12)8-11(17)9-3-2-4-10(7-9)16(19)20/h2-7H,8H2,1H3
InChIKeyOBFCMQOBKZGHMG-UHFFFAOYSA-N
XLogP1.04
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.04
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'}

Analyze 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 105061863
2-[2-(3-fluorophenyl)-2-oxoethyl]-6-methoxypyridazin-3-one
CID 105061918
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
CID 62131043
methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999232
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-methoxypyridazin-3-one
CID 105061852
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
2-(3-methoxy-6-oxopyridazin-1-yl)-N,N-dimethylacetamide
CID 132587202
5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310403
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 103098842
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80579322

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one (CID 105061887) is 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one is COc1ccc(=O)n(CC(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one?
The InChIKey is OBFCMQOBKZGHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-21-12-5-6-13(18)15(14-12)8-11(17)9-3-2-4-10(7-9)16(19)20/h2-7H,8H2,1H3.
What are the key properties of 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one?
6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one has a molecular weight of 289.25 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 105061887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).