2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate

C10H13NO3 — CID 19790603

IUPAC2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C(C)C#N.C=CC(=O)OCC1CO1
InChIInChI=1S/C6H8O3.C4H5N/c1-2-6(7)9-4-5-3-8-5;1-4(2)3-5/h2,5H,1,3-4H2;1H2,2H3
InChIKeyFDHSVKZVPPHTHX-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.20
Rot. Bonds3

About 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate

2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate (PubChem CID 19790603) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate
PubChem CID19790603
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C(C)C#N.C=CC(=O)OCC1CO1
InChIInChI=1S/C6H8O3.C4H5N/c1-2-6(7)9-4-5-3-8-5;1-4(2)3-5/h2,5H,1,3-4H2;1H2,2H3
InChIKeyFDHSVKZVPPHTHX-UHFFFAOYSA-N
XLogP1.20
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate?
The IUPAC name of 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate (CID 19790603) is 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate.
What is the SMILES notation for 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate?
The canonical SMILES for 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate is C=C(C)C#N.C=CC(=O)OCC1CO1.
What is the InChIKey of 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate?
The InChIKey is FDHSVKZVPPHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.C4H5N/c1-2-6(7)9-4-5-3-8-5;1-4(2)3-5/h2,5H,1,3-4H2;1H2,2H3.
What are the key properties of 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate?
2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate has a molecular weight of 195.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enenitrile;oxiran-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 19790603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).