methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate

C7H5N3O2Se — CID 166001529

IUPACmethyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2n[se]nc2c1
InChIInChI=1S/C7H5N3O2Se/c1-12-7(11)4-2-5-6(8-3-4)10-13-9-5/h2-3H,1H3
InChIKeyXQPRWFUXLAPTNF-UHFFFAOYSA-N
MW242.10 g/mol
LogP-0.13
Rot. Bonds1

About methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate

methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate (PubChem CID 166001529) has the molecular formula C7H5N3O2Se and a molecular weight of 242.10 g/mol. Its IUPAC name is methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate
PubChem CID166001529
Molecular FormulaC7H5N3O2Se
Molecular Weight242.10 g/mol
Exact Mass242.95
IUPAC Namemethyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2n[se]nc2c1
InChIInChI=1S/C7H5N3O2Se/c1-12-7(11)4-2-5-6(8-3-4)10-13-9-5/h2-3H,1H3
InChIKeyXQPRWFUXLAPTNF-UHFFFAOYSA-N
XLogP-0.13
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl [1,3]thiazolo[5,4-b]pyridine-6-carboxylate
CID 68985089
methyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 71433321
methyl 6-sulfanylquinoline-3-carboxylate
CID 134532830
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 2-chloro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 76849981
methyl 6-chloro-7-methoxy-1,8-naphthyridine-3-carboxylate
CID 142496373
methyl 6-acetamido-5-aminopyridine-3-carboxylate
CID 71100128
methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 104663584
methyl 2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 53412446
methyl 2-methylfuro[3,2-b]pyridine-6-carboxylate
CID 135314614
methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate
CID 58066007
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097

Frequently Asked Questions

What is the IUPAC name of methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate (CID 166001529) is methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate is COC(=O)c1cnc2n[se]nc2c1.
What is the InChIKey of methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is XQPRWFUXLAPTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2Se/c1-12-7(11)4-2-5-6(8-3-4)10-13-9-5/h2-3H,1H3.
What are the key properties of methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate?
methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 242.10 g/mol, XLogP of -0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 166001529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).