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

C11H17NO4 — CID 174885519

IUPAC2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
SMILESC=C(C)C#N.C=C(C)C(=O)OCC1CO1.O
InChIInChI=1S/C7H10O3.C4H5N.H2O/c1-5(2)7(8)10-4-6-3-9-6;1-4(2)3-5;/h6H,1,3-4H2,2H3;1H2,2H3;1H2
InChIKeyYOXQTFBFQCBESD-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.77
Rot. Bonds3

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

2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate (PubChem CID 174885519) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate.

Molecular Properties

Compound Name2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
PubChem CID174885519
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
SMILESC=C(C)C#N.C=C(C)C(=O)OCC1CO1.O
InChIInChI=1S/C7H10O3.C4H5N.H2O/c1-5(2)7(8)10-4-6-3-9-6;1-4(2)3-5;/h6H,1,3-4H2,2H3;1H2,2H3;1H2
InChIKeyYOXQTFBFQCBESD-UHFFFAOYSA-N
XLogP0.77
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.77
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 2-methylprop-2-enoate;hydrate?
The IUPAC name of 2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate (CID 174885519) is 2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate.
What is the SMILES notation for 2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate?
The canonical SMILES for 2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate is C=C(C)C#N.C=C(C)C(=O)OCC1CO1.O.
What is the InChIKey of 2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate?
The InChIKey is YOXQTFBFQCBESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C4H5N.H2O/c1-5(2)7(8)10-4-6-3-9-6;1-4(2)3-5;/h6H,1,3-4H2,2H3;1H2,2H3;1H2.
What are the key properties of 2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate?
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate has a molecular weight of 227.26 g/mol, XLogP of 0.77, 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 2-methylprop-2-enoate;hydrate is sourced from PubChem (CID 174885519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).