N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine

C15H13N5O3 — CID 133418579

IUPACN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCC3Cc4ccccc4O3)nn12
InChIInChI=1S/C15H13N5O3/c21-20(22)15-9-17-14-6-5-13(18-19(14)15)16-8-11-7-10-3-1-2-4-12(10)23-11/h1-6,9,11H,7-8H2,(H,16,18)
InChIKeyIBEDIMWDZBYQMF-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.05
Rot. Bonds4

About N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133418579) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133418579
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCC3Cc4ccccc4O3)nn12
InChIInChI=1S/C15H13N5O3/c21-20(22)15-9-17-14-6-5-13(18-19(14)15)16-8-11-7-10-3-1-2-4-12(10)23-11/h1-6,9,11H,7-8H2,(H,16,18)
InChIKeyIBEDIMWDZBYQMF-UHFFFAOYSA-N
XLogP2.05
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrazine-2,5-diamine
CID 80652598
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 32877185
3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420120
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-methylpyridazin-3-amine
CID 61311188
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
CID 62912118
3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420474
N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133421457
6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pyridazine-3-carboxamide
CID 79099790
2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-ethoxypyridine-2,5-diamine
CID 62233906
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-methylpyrimidin-2-amine
CID 63208579
4-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-N-ethylpyrimidine-4,6-diamine
CID 80821761
2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrazine-2,6-diamine
CID 78988897

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133418579) is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine is O=[N+]([O-])c1cnc2ccc(NCC3Cc4ccccc4O3)nn12.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is IBEDIMWDZBYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c21-20(22)15-9-17-14-6-5-13(18-19(14)15)16-8-11-7-10-3-1-2-4-12(10)23-11/h1-6,9,11H,7-8H2,(H,16,18).
What are the key properties of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 311.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133418579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).