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

C15H20N4O3 — CID 2874250

IUPAC3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCN(CC)c1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-4-18(5-2)12-7-6-11(9-13(12)19(21)22)15-10(3)8-14(20)16-17-15/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,20)
InChIKeyYOSSKNZHADPXJX-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.30
Rot. Bonds5

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

3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 2874250) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID2874250
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCN(CC)c1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-4-18(5-2)12-7-6-11(9-13(12)19(21)22)15-10(3)8-14(20)16-17-15/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,20)
InChIKeyYOSSKNZHADPXJX-UHFFFAOYSA-N
XLogP2.30
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.30
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-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 2874250) is 3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CCN(CC)c1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is YOSSKNZHADPXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-4-18(5-2)12-7-6-11(9-13(12)19(21)22)15-10(3)8-14(20)16-17-15/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,20).
What are the key properties of 3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 304.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 2874250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).