3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C11H12N4O3 — CID 3111187

IUPAC3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3/c1-6-4-10(16)13-14-11(6)7-2-3-8(12)9(5-7)15(17)18/h2-3,5-6H,4,12H2,1H3,(H,13,16)
InChIKeyQABZKECKKQKKQZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.04
Rot. Bonds2

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

3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 3111187) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID3111187
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3/c1-6-4-10(16)13-14-11(6)7-2-3-8(12)9(5-7)15(17)18/h2-3,5-6H,4,12H2,1H3,(H,13,16)
InChIKeyQABZKECKKQKKQZ-UHFFFAOYSA-N
XLogP1.04
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 3111187) is 3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is QABZKECKKQKKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-6-4-10(16)13-14-11(6)7-2-3-8(12)9(5-7)15(17)18/h2-3,5-6H,4,12H2,1H3,(H,13,16).
What are the key properties of 3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 248.24 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 3111187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).