acetonitrile;methyl prop-2-enoate

C6H9NO2 — CID 157447845

IUPACacetonitrile;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC#N
InChIInChI=1S/C4H6O2.C2H3N/c1-3-4(5)6-2;1-2-3/h3H,1H2,2H3;1H3
InChIKeyBSKZVKRRNOOCCA-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.88
Rot. Bonds1

About acetonitrile;methyl prop-2-enoate

acetonitrile;methyl prop-2-enoate (PubChem CID 157447845) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is acetonitrile;methyl prop-2-enoate.

Molecular Properties

Compound Nameacetonitrile;methyl prop-2-enoate
PubChem CID157447845
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Nameacetonitrile;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC#N
InChIInChI=1S/C4H6O2.C2H3N/c1-3-4(5)6-2;1-2-3/h3H,1H2,2H3;1H3
InChIKeyBSKZVKRRNOOCCA-UHFFFAOYSA-N
XLogP0.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nonakis(methyl prop-2-enoate);(prop-2-enenitrile)
CID 173438975
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
cyclobutane;methyl prop-2-enoate;hydrate
CID 157183952
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile
CID 159336201
bis(methyl prop-2-enoate);propane
CID 160610529
dimethyltin;methyl prop-2-enoate
CID 174578648
1-cyanoethyl prop-2-enoate;methyl prop-2-enoate
CID 174839170
methyl prop-2-enoate;sulfuric acid
CID 174506127
diiodolead;methyl prop-2-enoate
CID 175762695
chloroform;methyl prop-2-enoate
CID 123529405

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methyl prop-2-enoate?
The IUPAC name of acetonitrile;methyl prop-2-enoate (CID 157447845) is acetonitrile;methyl prop-2-enoate.
What is the SMILES notation for acetonitrile;methyl prop-2-enoate?
The canonical SMILES for acetonitrile;methyl prop-2-enoate is C=CC(=O)OC.CC#N.
What is the InChIKey of acetonitrile;methyl prop-2-enoate?
The InChIKey is BSKZVKRRNOOCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H3N/c1-3-4(5)6-2;1-2-3/h3H,1H2,2H3;1H3.
What are the key properties of acetonitrile;methyl prop-2-enoate?
acetonitrile;methyl prop-2-enoate has a molecular weight of 127.14 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methyl prop-2-enoate is sourced from PubChem (CID 157447845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).