but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate

C11H15NO6 — CID 161229491

IUPACbut-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate
SMILESC=CC(=O)ON1C(=O)CCC1=O.C=CC(C)=O.O
InChIInChI=1S/C7H7NO4.C4H6O.H2O/c1-2-7(11)12-8-5(9)3-4-6(8)10;1-3-4(2)5;/h2H,1,3-4H2;3H,1H2,2H3;1H2
InChIKeyPRBFWFANTMGZPC-UHFFFAOYSA-N
MW257.24 g/mol
LogP-0.28
Rot. Bonds3

About but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate

but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate (PubChem CID 161229491) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate.

Molecular Properties

Compound Namebut-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate
PubChem CID161229491
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Namebut-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate
SMILESC=CC(=O)ON1C(=O)CCC1=O.C=CC(C)=O.O
InChIInChI=1S/C7H7NO4.C4H6O.H2O/c1-2-7(11)12-8-5(9)3-4-6(8)10;1-3-4(2)5;/h2H,1,3-4H2;3H,1H2,2H3;1H2
InChIKeyPRBFWFANTMGZPC-UHFFFAOYSA-N
XLogP-0.28
TPSA112.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-0.28
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'}

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate?
The IUPAC name of but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate (CID 161229491) is but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate.
What is the SMILES notation for but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate?
The canonical SMILES for but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate is C=CC(=O)ON1C(=O)CCC1=O.C=CC(C)=O.O.
What is the InChIKey of but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate?
The InChIKey is PRBFWFANTMGZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C4H6O.H2O/c1-2-7(11)12-8-5(9)3-4-6(8)10;1-3-4(2)5;/h2H,1,3-4H2;3H,1H2,2H3;1H2.
What are the key properties of but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate?
but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate has a molecular weight of 257.24 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;hydrate is sourced from PubChem (CID 161229491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).