5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one

C14H13N3O4 — CID 68893790

IUPAC5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one
SMILESCCc1cc([N+](=O)[O-])c(C(C)=O)cc1-c1ccn[nH]c1=O
InChIInChI=1S/C14H13N3O4/c1-3-9-6-13(17(20)21)11(8(2)18)7-12(9)10-4-5-15-16-14(10)19/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyRGJPFNJTIJSFKV-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.11
Rot. Bonds4

About 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one

5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one (PubChem CID 68893790) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one
PubChem CID68893790
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one
SMILESCCc1cc([N+](=O)[O-])c(C(C)=O)cc1-c1ccn[nH]c1=O
InChIInChI=1S/C14H13N3O4/c1-3-9-6-13(17(20)21)11(8(2)18)7-12(9)10-4-5-15-16-14(10)19/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyRGJPFNJTIJSFKV-UHFFFAOYSA-N
XLogP2.11
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-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

1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
3-(3-acetyl-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104613941
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-(2-nitro-4-pyridin-4-ylphenyl)ethanone
CID 15091336
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
CID 171031781
5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 177352251
N-(4-ethyl-3-nitrophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 61068685
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone
CID 3008497
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695

Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one (CID 68893790) is 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one is CCc1cc([N+](=O)[O-])c(C(C)=O)cc1-c1ccn[nH]c1=O.
What is the InChIKey of 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one?
The InChIKey is RGJPFNJTIJSFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-3-9-6-13(17(20)21)11(8(2)18)7-12(9)10-4-5-15-16-14(10)19/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one?
5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one has a molecular weight of 287.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-2-ethyl-4-nitrophenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 68893790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).