3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol

C12H17N5O3 — CID 133419413

IUPAC3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C12H17N5O3/c1-2-9(5-6-18)7-13-10-3-4-11-14-8-12(17(19)20)16(11)15-10/h3-4,8-9,18H,2,5-7H2,1H3,(H,13,15)
InChIKeyUDDZTFYWCVHFFT-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.46
Rot. Bonds7

About 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol

3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol (PubChem CID 133419413) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol.

Molecular Properties

Compound Name3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol
PubChem CID133419413
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C12H17N5O3/c1-2-9(5-6-18)7-13-10-3-4-11-14-8-12(17(19)20)16(11)15-10/h3-4,8-9,18H,2,5-7H2,1H3,(H,13,15)
InChIKeyUDDZTFYWCVHFFT-UHFFFAOYSA-N
XLogP1.46
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol 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 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol?
The IUPAC name of 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol (CID 133419413) is 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol.
What is the SMILES notation for 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol?
The canonical SMILES for 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol is CCC(CCO)CNc1ccc2ncc([N+](=O)[O-])n2n1.
What is the InChIKey of 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol?
The InChIKey is UDDZTFYWCVHFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-2-9(5-6-18)7-13-10-3-4-11-14-8-12(17(19)20)16(11)15-10/h3-4,8-9,18H,2,5-7H2,1H3,(H,13,15).
What are the key properties of 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol?
3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol has a molecular weight of 279.30 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol is sourced from PubChem (CID 133419413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).