methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate

C7H12N2O2 — CID 93495295

IUPACmethyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@H](C)NN1
InChIInChI=1S/C7H12N2O2/c1-5-3-4-6(9-8-5)7(10)11-2/h3-6,8-9H,1-2H3/t5-,6-/m0/s1
InChIKeyDOUZWNKKGIIYTP-WDSKDSINSA-N
MW156.18 g/mol
LogP-0.42
Rot. Bonds1

About methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate

methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate (PubChem CID 93495295) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate
PubChem CID93495295
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Namemethyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@H](C)NN1
InChIInChI=1S/C7H12N2O2/c1-5-3-4-6(9-8-5)7(10)11-2/h3-6,8-9H,1-2H3/t5-,6-/m0/s1
InChIKeyDOUZWNKKGIIYTP-WDSKDSINSA-N
XLogP-0.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate
CID 93495293
methyl 1,2,3,6-tetrahydropyridine-6-carboxylate
CID 105428198
methyl (6S)-1,6-dihydropyridazine-6-carboxylate
CID 10701901
methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride
CID 138990962
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124925345
methyl (4R)-4-methylcyclopent-2-ene-1-carboxylate
CID 134358359
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
methyl 1,2-dihydroquinoline-2-carboxylate;hydrochloride
CID 141352867
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate?
The IUPAC name of methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate (CID 93495295) is methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate.
What is the SMILES notation for methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate?
The canonical SMILES for methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate is COC(=O)[C@@H]1C=C[C@H](C)NN1.
What is the InChIKey of methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate?
The InChIKey is DOUZWNKKGIIYTP-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-5-3-4-6(9-8-5)7(10)11-2/h3-6,8-9H,1-2H3/t5-,6-/m0/s1.
What are the key properties of methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate?
methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate has a molecular weight of 156.18 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-6-methyl-1,2,3,6-tetrahydropyridazine-3-carboxylate is sourced from PubChem (CID 93495295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).