N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide

C13H14N4O4 — CID 71576743

IUPACN-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-7-5-12(19)15-16-13(7)9-3-4-10(14-8(2)18)11(6-9)17(20)21/h3-4,6-7H,5H2,1-2H3,(H,14,18)(H,15,19)/t7-/m1/s1
InChIKeyLLLDRLNHTMUACB-SSDOTTSWSA-N
MW290.28 g/mol
LogP1.41
Rot. Bonds3

About N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide

N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide (PubChem CID 71576743) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide
PubChem CID71576743
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-7-5-12(19)15-16-13(7)9-3-4-10(14-8(2)18)11(6-9)17(20)21/h3-4,6-7H,5H2,1-2H3,(H,14,18)(H,15,19)/t7-/m1/s1
InChIKeyLLLDRLNHTMUACB-SSDOTTSWSA-N
XLogP1.41
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
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 N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide?
The IUPAC name of N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide (CID 71576743) is N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide?
The canonical SMILES for N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide is CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide?
The InChIKey is LLLDRLNHTMUACB-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7-5-12(19)15-16-13(7)9-3-4-10(14-8(2)18)11(6-9)17(20)21/h3-4,6-7H,5H2,1-2H3,(H,14,18)(H,15,19)/t7-/m1/s1.
What are the key properties of N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide?
N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide has a molecular weight of 290.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]acetamide is sourced from PubChem (CID 71576743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).