(4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate

C10H13IN2O3 — CID 166604210

IUPAC(4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ncc(I)cc1=O
InChIInChI=1S/C10H13IN2O3/c1-10(2,3)9(15)16-6-13-8(14)4-7(11)5-12-13/h4-5H,6H2,1-3H3
InChIKeyLMPXUOPJXRAJCW-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.39
Rot. Bonds2

About (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate

(4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate (PubChem CID 166604210) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate
PubChem CID166604210
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Name(4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ncc(I)cc1=O
InChIInChI=1S/C10H13IN2O3/c1-10(2,3)9(15)16-6-13-8(14)4-7(11)5-12-13/h4-5H,6H2,1-3H3
InChIKeyLMPXUOPJXRAJCW-UHFFFAOYSA-N
XLogP1.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(4-iodo-6-oxopyridazin-1(6H)-yl)propanoate
CID 71418085
2-(Ethoxymethyl)-5-iodopyridazin-3-one
CID 114553389
5-Iodo-2-(propan-2-yloxymethyl)pyridazin-3-one
CID 130551548
5-Iodo-2-[(2-methylpropan-2-yl)oxymethyl]pyridazin-3-one
CID 130564369
(4-iodo-6-oxopyridazin-1-yl)methyl N,N-dimethylcarbamate
CID 166604211

Frequently Asked Questions

What is the IUPAC name of (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate (CID 166604210) is (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1ncc(I)cc1=O.
What is the InChIKey of (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is LMPXUOPJXRAJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/c1-10(2,3)9(15)16-6-13-8(14)4-7(11)5-12-13/h4-5H,6H2,1-3H3.
What are the key properties of (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate?
(4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 336.13 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-6-oxopyridazin-1-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 166604210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).