1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione

C11H9N3O4 — CID 12863309

IUPAC1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione
SMILESCn1c(=O)ccc(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O4/c1-12-10(15)6-7-11(16)13(12)8-2-4-9(5-3-8)14(17)18/h2-7H,1H3
InChIKeyVDYBVXSAWKYMOM-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.44
Rot. Bonds2

About 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione

1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione (PubChem CID 12863309) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione.

Molecular Properties

Compound Name1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione
PubChem CID12863309
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione
SMILESCn1c(=O)ccc(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O4/c1-12-10(15)6-7-11(16)13(12)8-2-4-9(5-3-8)14(17)18/h2-7H,1H3
InChIKeyVDYBVXSAWKYMOM-UHFFFAOYSA-N
XLogP0.44
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.44
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione?
The IUPAC name of 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione (CID 12863309) is 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione.
What is the SMILES notation for 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione?
The canonical SMILES for 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione is Cn1c(=O)ccc(=O)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione?
The InChIKey is VDYBVXSAWKYMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-12-10(15)6-7-11(16)13(12)8-2-4-9(5-3-8)14(17)18/h2-7H,1H3.
What are the key properties of 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione?
1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione has a molecular weight of 247.21 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione is sourced from PubChem (CID 12863309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).