methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate

C9H8N2O3 — CID 99982734

IUPACmethyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(OC)nn1
InChIInChI=1S/C9H8N2O3/c1-13-8-5-3-7(10-11-8)4-6-9(12)14-2/h3,5H,1-2H3
InChIKeyCFDDGPSOGFQYQZ-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.01
Rot. Bonds1

About methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate

methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate (PubChem CID 99982734) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate
PubChem CID99982734
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Namemethyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(OC)nn1
InChIInChI=1S/C9H8N2O3/c1-13-8-5-3-7(10-11-8)4-6-9(12)14-2/h3,5H,1-2H3
InChIKeyCFDDGPSOGFQYQZ-UHFFFAOYSA-N
XLogP0.01
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate (CID 99982734) is methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate is COC(=O)C#Cc1ccc(OC)nn1.
What is the InChIKey of methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate?
The InChIKey is CFDDGPSOGFQYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-13-8-5-3-7(10-11-8)4-6-9(12)14-2/h3,5H,1-2H3.
What are the key properties of methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate?
methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate has a molecular weight of 192.17 g/mol, XLogP of 0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-methoxypyridazin-3-yl)prop-2-ynoate is sourced from PubChem (CID 99982734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).