1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate

C17H23NO5 — CID 118005754

IUPAC1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C7H10O3/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-5(2)7(8)10-4-6-3-9-6/h6-8H,1-5H2;6H,1,3-4H2,2H3
InChIKeyDBBYYHKACLUOKY-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.75
Rot. Bonds4

About 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate

1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 118005754) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID118005754
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C7H10O3/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-5(2)7(8)10-4-6-3-9-6/h6-8H,1-5H2;6H,1,3-4H2,2H3
InChIKeyDBBYYHKACLUOKY-UHFFFAOYSA-N
XLogP1.75
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate 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 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 118005754) is 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.O=C1C=CC(=O)N1C1CCCCC1.
What is the InChIKey of 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is DBBYYHKACLUOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C7H10O3/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-5(2)7(8)10-4-6-3-9-6/h6-8H,1-5H2;6H,1,3-4H2,2H3.
What are the key properties of 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate?
1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 321.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpyrrole-2,5-dione;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118005754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).