2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol

C13H14N4O5 — CID 154191108

IUPAC2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc(NC(CO)CO)nn2)o1
InChIInChI=1S/C13H14N4O5/c18-7-10(8-19)14-12-5-2-9(15-16-12)1-3-11-4-6-13(22-11)17(20)21/h1-6,10,18-19H,7-8H2,(H,14,16)
InChIKeyJCSVSMGREWVVKS-UHFFFAOYSA-N
MW306.28 g/mol
LogP0.91
Rot. Bonds7

About 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol

2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol (PubChem CID 154191108) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol
PubChem CID154191108
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc(NC(CO)CO)nn2)o1
InChIInChI=1S/C13H14N4O5/c18-7-10(8-19)14-12-5-2-9(15-16-12)1-3-11-4-6-13(22-11)17(20)21/h1-6,10,18-19H,7-8H2,(H,14,16)
InChIKeyJCSVSMGREWVVKS-UHFFFAOYSA-N
XLogP0.91
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol (CID 154191108) is 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol is O=[N+]([O-])c1ccc(C=Cc2ccc(NC(CO)CO)nn2)o1.
What is the InChIKey of 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol?
The InChIKey is JCSVSMGREWVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c18-7-10(8-19)14-12-5-2-9(15-16-12)1-3-11-4-6-13(22-11)17(20)21/h1-6,10,18-19H,7-8H2,(H,14,16).
What are the key properties of 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol?
2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol has a molecular weight of 306.28 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-yl]amino]propane-1,3-diol is sourced from PubChem (CID 154191108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).