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

C10H13NO3 — CID 19784918

IUPACoxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OCC1CO1.C=CC#N
InChIInChI=1S/C7H10O3.C3H3N/c1-5(2)7(8)10-4-6-3-9-6;1-2-3-4/h6H,1,3-4H2,2H3;2H,1H2
InChIKeyXNRQMPLHDDWIAK-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.20
Rot. Bonds3

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

oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile (PubChem CID 19784918) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
PubChem CID19784918
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameoxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OCC1CO1.C=CC#N
InChIInChI=1S/C7H10O3.C3H3N/c1-5(2)7(8)10-4-6-3-9-6;1-2-3-4/h6H,1,3-4H2,2H3;2H,1H2
InChIKeyXNRQMPLHDDWIAK-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 oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
The IUPAC name of oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile (CID 19784918) is oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
The canonical SMILES for oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile is C=C(C)C(=O)OCC1CO1.C=CC#N.
What is the InChIKey of oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
The InChIKey is XNRQMPLHDDWIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C3H3N/c1-5(2)7(8)10-4-6-3-9-6;1-2-3-4/h6H,1,3-4H2,2H3;2H,1H2.
What are the key properties of oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile 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 oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile is sourced from PubChem (CID 19784918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).