3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C13H16N4O3 — CID 2874826

IUPAC3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-8-6-12(18)14-15-13(8)9-4-5-10(16(2)3)11(7-9)17(19)20/h4-5,7-8H,6H2,1-3H3,(H,14,18)
InChIKeyFBZBPTAIJMWJJO-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.52
Rot. Bonds3

About 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 2874826) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID2874826
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-8-6-12(18)14-15-13(8)9-4-5-10(16(2)3)11(7-9)17(19)20/h4-5,7-8H,6H2,1-3H3,(H,14,18)
InChIKeyFBZBPTAIJMWJJO-UHFFFAOYSA-N
XLogP1.52
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 2874826) is 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FBZBPTAIJMWJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-6-12(18)14-15-13(8)9-4-5-10(16(2)3)11(7-9)17(19)20/h4-5,7-8H,6H2,1-3H3,(H,14,18).
What are the key properties of 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 276.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 2874826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).