ethyl 3-iodopyridazine-4-carboxylate

C7H7IN2O2 — CID 15882193

IUPACethyl 3-iodopyridazine-4-carboxylate
SMILESCCOC(=O)c1ccnnc1I
InChIInChI=1S/C7H7IN2O2/c1-2-12-7(11)5-3-4-9-10-6(5)8/h3-4H,2H2,1H3
InChIKeyVZPNCYHYTHNTSM-UHFFFAOYSA-N
MW278.05 g/mol
LogP1.26
Rot. Bonds2

About ethyl 3-iodopyridazine-4-carboxylate

ethyl 3-iodopyridazine-4-carboxylate (PubChem CID 15882193) has the molecular formula C7H7IN2O2 and a molecular weight of 278.05 g/mol. Its IUPAC name is ethyl 3-iodopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodopyridazine-4-carboxylate
PubChem CID15882193
Molecular FormulaC7H7IN2O2
Molecular Weight278.05 g/mol
Exact Mass277.96
IUPAC Nameethyl 3-iodopyridazine-4-carboxylate
SMILESCCOC(=O)c1ccnnc1I
InChIInChI=1S/C7H7IN2O2/c1-2-12-7(11)5-3-4-9-10-6(5)8/h3-4H,2H2,1H3
InChIKeyVZPNCYHYTHNTSM-UHFFFAOYSA-N
XLogP1.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-iodopyridazine-4,5-dicarboxylate
CID 11405390
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
ethyl pyridazine-4-carboxylate;hydron
CID 174586916
ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
CID 153484158
ethyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
CID 154703458
diethyl phthalazine-6,7-dicarboxylate
CID 13115748
ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
ethyl 3-chloro-2-cyclopropylpyridine-4-carboxylate
CID 71239170
ethyl 2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 134683429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodopyridazine-4-carboxylate?
The IUPAC name of ethyl 3-iodopyridazine-4-carboxylate (CID 15882193) is ethyl 3-iodopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-iodopyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-iodopyridazine-4-carboxylate is CCOC(=O)c1ccnnc1I.
What is the InChIKey of ethyl 3-iodopyridazine-4-carboxylate?
The InChIKey is VZPNCYHYTHNTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O2/c1-2-12-7(11)5-3-4-9-10-6(5)8/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-iodopyridazine-4-carboxylate?
ethyl 3-iodopyridazine-4-carboxylate has a molecular weight of 278.05 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodopyridazine-4-carboxylate is sourced from PubChem (CID 15882193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).