2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one

C14H23IN2O4 — CID 114553363

IUPAC2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one
SMILESCCCCOCCOCCOCCn1ncc(I)cc1=O
InChIInChI=1S/C14H23IN2O4/c1-2-3-5-19-7-9-21-10-8-20-6-4-17-14(18)11-13(15)12-16-17/h11-12H,2-10H2,1H3
InChIKeyAKNOPWKBSLLDMB-UHFFFAOYSA-N
MW410.25 g/mol
LogP1.70
Rot. Bonds12

About 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one

2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one (PubChem CID 114553363) has the molecular formula C14H23IN2O4 and a molecular weight of 410.25 g/mol. Its IUPAC name is 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one
PubChem CID114553363
Molecular FormulaC14H23IN2O4
Molecular Weight410.25 g/mol
Exact Mass410.07
IUPAC Name2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one
SMILESCCCCOCCOCCOCCn1ncc(I)cc1=O
InChIInChI=1S/C14H23IN2O4/c1-2-3-5-19-7-9-21-10-8-20-6-4-17-14(18)11-13(15)12-16-17/h11-12H,2-10H2,1H3
InChIKeyAKNOPWKBSLLDMB-UHFFFAOYSA-N
XLogP1.70
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 114553648
2-[2-(2-Methoxyethoxy)ethyl]pyridazin-3-one
CID 141119119
5-Iodo-2-[2-(3-methoxypropoxy)ethyl]pyridazin-3-one
CID 103182082
5-Iodo-2-[3-(2-methoxyethoxy)propyl]pyridazin-3-one
CID 103411698
5-Iodo-2-[2-(2-methylpropoxy)ethyl]pyridazin-3-one
CID 106455795
5-Iodo-2-(2-propoxyethyl)pyridazin-3-one
CID 106455796
2-(2-Ethoxyethyl)-5-iodopyridazin-3-one
CID 114553305
5-Iodo-2-(1-methoxypropan-2-yl)pyridazin-3-one
CID 114553408
5-Iodo-2-(2-propan-2-yloxyethyl)pyridazin-3-one
CID 114553434
5-Iodo-2-(2-methoxyethyl)pyridazin-3-one
CID 114553498
5-Iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridazin-3-one
CID 114553526
5-Iodo-2-[2-(3-methylbutoxy)ethyl]pyridazin-3-one
CID 114553566

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one?
The IUPAC name of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one (CID 114553363) is 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one.
What is the SMILES notation for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one?
The canonical SMILES for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one is CCCCOCCOCCOCCn1ncc(I)cc1=O.
What is the InChIKey of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one?
The InChIKey is AKNOPWKBSLLDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN2O4/c1-2-3-5-19-7-9-21-10-8-20-6-4-17-14(18)11-13(15)12-16-17/h11-12H,2-10H2,1H3.
What are the key properties of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one?
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one has a molecular weight of 410.25 g/mol, XLogP of 1.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one is sourced from PubChem (CID 114553363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).