4-amino-2-tert-butyl-5-nitropyridazin-3-one

C8H12N4O3 — CID 19081412

IUPAC4-amino-2-tert-butyl-5-nitropyridazin-3-one
SMILESCC(C)(C)n1ncc([N+](=O)[O-])c(N)c1=O
InChIInChI=1S/C8H12N4O3/c1-8(2,3)11-7(13)6(9)5(4-10-11)12(14)15/h4H,9H2,1-3H3
InChIKeyDGKQFTVKVPHUNS-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.49
Rot. Bonds1

About 4-amino-2-tert-butyl-5-nitropyridazin-3-one

4-amino-2-tert-butyl-5-nitropyridazin-3-one (PubChem CID 19081412) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-amino-2-tert-butyl-5-nitropyridazin-3-one.

Molecular Properties

Compound Name4-amino-2-tert-butyl-5-nitropyridazin-3-one
PubChem CID19081412
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name4-amino-2-tert-butyl-5-nitropyridazin-3-one
SMILESCC(C)(C)n1ncc([N+](=O)[O-])c(N)c1=O
InChIInChI=1S/C8H12N4O3/c1-8(2,3)11-7(13)6(9)5(4-10-11)12(14)15/h4H,9H2,1-3H3
InChIKeyDGKQFTVKVPHUNS-UHFFFAOYSA-N
XLogP0.49
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
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 4-amino-2-tert-butyl-5-nitropyridazin-3-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 4-amino-2-tert-butyl-5-nitropyridazin-3-one?
The IUPAC name of 4-amino-2-tert-butyl-5-nitropyridazin-3-one (CID 19081412) is 4-amino-2-tert-butyl-5-nitropyridazin-3-one.
What is the SMILES notation for 4-amino-2-tert-butyl-5-nitropyridazin-3-one?
The canonical SMILES for 4-amino-2-tert-butyl-5-nitropyridazin-3-one is CC(C)(C)n1ncc([N+](=O)[O-])c(N)c1=O.
What is the InChIKey of 4-amino-2-tert-butyl-5-nitropyridazin-3-one?
The InChIKey is DGKQFTVKVPHUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-8(2,3)11-7(13)6(9)5(4-10-11)12(14)15/h4H,9H2,1-3H3.
What are the key properties of 4-amino-2-tert-butyl-5-nitropyridazin-3-one?
4-amino-2-tert-butyl-5-nitropyridazin-3-one has a molecular weight of 212.21 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-tert-butyl-5-nitropyridazin-3-one is sourced from PubChem (CID 19081412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).