2-(2-nitrobutyl)-1H-pyridazine-3,6-dione

C8H11N3O4 — CID 165348101

IUPAC2-(2-nitrobutyl)-1H-pyridazine-3,6-dione
SMILESCCC(Cn1[nH]c(=O)ccc1=O)[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-2-6(11(14)15)5-10-8(13)4-3-7(12)9-10/h3-4,6H,2,5H2,1H3,(H,9,12)
InChIKeyDYQLGLFEHFDHGZ-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.41
Rot. Bonds4

About 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione

2-(2-nitrobutyl)-1H-pyridazine-3,6-dione (PubChem CID 165348101) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(2-nitrobutyl)-1H-pyridazine-3,6-dione
PubChem CID165348101
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-(2-nitrobutyl)-1H-pyridazine-3,6-dione
SMILESCCC(Cn1[nH]c(=O)ccc1=O)[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-2-6(11(14)15)5-10-8(13)4-3-7(12)9-10/h3-4,6H,2,5H2,1H3,(H,9,12)
InChIKeyDYQLGLFEHFDHGZ-UHFFFAOYSA-N
XLogP-0.41
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.41
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'}

Analyze 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione 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 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione (CID 165348101) is 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione is CCC(Cn1[nH]c(=O)ccc1=O)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione?
The InChIKey is DYQLGLFEHFDHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-2-6(11(14)15)5-10-8(13)4-3-7(12)9-10/h3-4,6H,2,5H2,1H3,(H,9,12).
What are the key properties of 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione?
2-(2-nitrobutyl)-1H-pyridazine-3,6-dione has a molecular weight of 213.19 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrobutyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 165348101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).