3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C13H16N4O4 — CID 3695590

IUPAC3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-8-6-12(19)15-16-13(8)9-2-3-10(14-4-5-18)11(7-9)17(20)21/h2-3,7-8,14,18H,4-6H2,1H3,(H,15,19)
InChIKeyRCDCUPNJOXNWIQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.86
Rot. Bonds5

About 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 3695590) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID3695590
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-8-6-12(19)15-16-13(8)9-2-3-10(14-4-5-18)11(7-9)17(20)21/h2-3,7-8,14,18H,4-6H2,1H3,(H,15,19)
InChIKeyRCDCUPNJOXNWIQ-UHFFFAOYSA-N
XLogP0.86
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 3695590) is 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(NCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is RCDCUPNJOXNWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-8-6-12(19)15-16-13(8)9-2-3-10(14-4-5-18)11(7-9)17(20)21/h2-3,7-8,14,18H,4-6H2,1H3,(H,15,19).
What are the key properties of 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 292.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 3695590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).