iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate

C9H10IN3O2 — CID 171808541

IUPACiodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate
SMILESO=C(CC1CN(c2ccnnc2)C1)OI
InChIInChI=1S/C9H10IN3O2/c10-15-9(14)3-7-5-13(6-7)8-1-2-11-12-4-8/h1-2,4,7H,3,5-6H2
InChIKeyOSDYVJZJQXADOD-UHFFFAOYSA-N
MW319.10 g/mol
LogP1.20
Rot. Bonds3

About iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate

iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate (PubChem CID 171808541) has the molecular formula C9H10IN3O2 and a molecular weight of 319.10 g/mol. Its IUPAC name is iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate.

Molecular Properties

Compound Nameiodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate
PubChem CID171808541
Molecular FormulaC9H10IN3O2
Molecular Weight319.10 g/mol
Exact Mass318.98
IUPAC Nameiodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate
SMILESO=C(CC1CN(c2ccnnc2)C1)OI
InChIInChI=1S/C9H10IN3O2/c10-15-9(14)3-7-5-13(6-7)8-1-2-11-12-4-8/h1-2,4,7H,3,5-6H2
InChIKeyOSDYVJZJQXADOD-UHFFFAOYSA-N
XLogP1.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate?
The IUPAC name of iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate (CID 171808541) is iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate.
What is the SMILES notation for iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate?
The canonical SMILES for iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate is O=C(CC1CN(c2ccnnc2)C1)OI.
What is the InChIKey of iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate?
The InChIKey is OSDYVJZJQXADOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN3O2/c10-15-9(14)3-7-5-13(6-7)8-1-2-11-12-4-8/h1-2,4,7H,3,5-6H2.
What are the key properties of iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate?
iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate has a molecular weight of 319.10 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2-(1-pyridazin-4-ylazetidin-3-yl)acetate is sourced from PubChem (CID 171808541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).