(3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate

C10H11ClN2O5 — CID 139619243

IUPAC(3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)ON1C(=O)CC(Cl)C1=O
InChIInChI=1S/C10H11ClN2O5/c1-5(2)9(16)12-4-8(15)18-13-7(14)3-6(11)10(13)17/h6H,1,3-4H2,2H3,(H,12,16)
InChIKeySPKIBNRVFYJTBU-UHFFFAOYSA-N
MW274.66 g/mol
LogP-0.50
Rot. Bonds4

About (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate

(3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate (PubChem CID 139619243) has the molecular formula C10H11ClN2O5 and a molecular weight of 274.66 g/mol. Its IUPAC name is (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate.

Molecular Properties

Compound Name(3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate
PubChem CID139619243
Molecular FormulaC10H11ClN2O5
Molecular Weight274.66 g/mol
Exact Mass274.04
IUPAC Name(3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)ON1C(=O)CC(Cl)C1=O
InChIInChI=1S/C10H11ClN2O5/c1-5(2)9(16)12-4-8(15)18-13-7(14)3-6(11)10(13)17/h6H,1,3-4H2,2H3,(H,12,16)
InChIKeySPKIBNRVFYJTBU-UHFFFAOYSA-N
XLogP-0.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate?
The IUPAC name of (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate (CID 139619243) is (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate.
What is the SMILES notation for (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate?
The canonical SMILES for (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate is C=C(C)C(=O)NCC(=O)ON1C(=O)CC(Cl)C1=O.
What is the InChIKey of (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate?
The InChIKey is SPKIBNRVFYJTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O5/c1-5(2)9(16)12-4-8(15)18-13-7(14)3-6(11)10(13)17/h6H,1,3-4H2,2H3,(H,12,16).
What are the key properties of (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate?
(3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate has a molecular weight of 274.66 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,5-dioxopyrrolidin-1-yl) 2-(2-methylprop-2-enoylamino)acetate is sourced from PubChem (CID 139619243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).