3-ethynyl-5-methylpyridazine

C7H6N2 — CID 131704162

IUPAC3-ethynyl-5-methylpyridazine
SMILESC#Cc1cc(C)cnn1
InChIInChI=1S/C7H6N2/c1-3-7-4-6(2)5-8-9-7/h1,4-5H,2H3
InChIKeyLGQFNQWWADTNEX-UHFFFAOYSA-N
MW118.14 g/mol
LogP0.77
Rot. Bonds

About 3-ethynyl-5-methylpyridazine

3-ethynyl-5-methylpyridazine (PubChem CID 131704162) has the molecular formula C7H6N2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 3-ethynyl-5-methylpyridazine.

Molecular Properties

Compound Name3-ethynyl-5-methylpyridazine
PubChem CID131704162
Molecular FormulaC7H6N2
Molecular Weight118.14 g/mol
Exact Mass118.05
IUPAC Name3-ethynyl-5-methylpyridazine
SMILESC#Cc1cc(C)cnn1
InChIInChI=1S/C7H6N2/c1-3-7-4-6(2)5-8-9-7/h1,4-5H,2H3
InChIKeyLGQFNQWWADTNEX-UHFFFAOYSA-N
XLogP0.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Phenylpyridazine
CID 193499
3-Methylpyridazine
CID 74208
Pyridazin-3-ylmethanamine
CID 22639518
3,4-Dimethylpyridazine
CID 12440095
3-Ethenylpyridazine
CID 12344719
3-Ethynyl-4-methylpyridazine
CID 146291001
3-Ethylpyridazine
CID 12440033
Pyridazine, 3,4,6-trimethyl-
CID 12440100
3,5-Dimethylpyridazine
CID 13262523
Pyridazine, 4-ethyl-6-methyl-
CID 15054356
4,5-Diazaindan
CID 18771082
3-Propylpyridazine
CID 19760644

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-methylpyridazine?
The IUPAC name of 3-ethynyl-5-methylpyridazine (CID 131704162) is 3-ethynyl-5-methylpyridazine.
What is the SMILES notation for 3-ethynyl-5-methylpyridazine?
The canonical SMILES for 3-ethynyl-5-methylpyridazine is C#Cc1cc(C)cnn1.
What is the InChIKey of 3-ethynyl-5-methylpyridazine?
The InChIKey is LGQFNQWWADTNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2/c1-3-7-4-6(2)5-8-9-7/h1,4-5H,2H3.
What are the key properties of 3-ethynyl-5-methylpyridazine?
3-ethynyl-5-methylpyridazine has a molecular weight of 118.14 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-methylpyridazine is sourced from PubChem (CID 131704162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).