acetonitrile;methyl 2-ethynylbut-3-ynoate

C9H9NO2 — CID 88823728

IUPACacetonitrile;methyl 2-ethynylbut-3-ynoate
SMILESC#CC(C#C)C(=O)OC.CC#N
InChIInChI=1S/C7H6O2.C2H3N/c1-4-6(5-2)7(8)9-3;1-2-3/h1-2,6H,3H3;1H3
InChIKeyIEPHYBZIOJOBGT-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.57
Rot. Bonds1

About acetonitrile;methyl 2-ethynylbut-3-ynoate

acetonitrile;methyl 2-ethynylbut-3-ynoate (PubChem CID 88823728) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is acetonitrile;methyl 2-ethynylbut-3-ynoate.

Molecular Properties

Compound Nameacetonitrile;methyl 2-ethynylbut-3-ynoate
PubChem CID88823728
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Nameacetonitrile;methyl 2-ethynylbut-3-ynoate
SMILESC#CC(C#C)C(=O)OC.CC#N
InChIInChI=1S/C7H6O2.C2H3N/c1-4-6(5-2)7(8)9-3;1-2-3/h1-2,6H,3H3;1H3
InChIKeyIEPHYBZIOJOBGT-UHFFFAOYSA-N
XLogP0.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetonitrile;methyl 2-ethynylbut-3-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methyl 2-ethynylbut-3-ynoate?
The IUPAC name of acetonitrile;methyl 2-ethynylbut-3-ynoate (CID 88823728) is acetonitrile;methyl 2-ethynylbut-3-ynoate.
What is the SMILES notation for acetonitrile;methyl 2-ethynylbut-3-ynoate?
The canonical SMILES for acetonitrile;methyl 2-ethynylbut-3-ynoate is C#CC(C#C)C(=O)OC.CC#N.
What is the InChIKey of acetonitrile;methyl 2-ethynylbut-3-ynoate?
The InChIKey is IEPHYBZIOJOBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C2H3N/c1-4-6(5-2)7(8)9-3;1-2-3/h1-2,6H,3H3;1H3.
What are the key properties of acetonitrile;methyl 2-ethynylbut-3-ynoate?
acetonitrile;methyl 2-ethynylbut-3-ynoate has a molecular weight of 163.18 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methyl 2-ethynylbut-3-ynoate is sourced from PubChem (CID 88823728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).