(2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate

C12H13NO6 — CID 126549834

IUPAC(2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate
SMILESCC(=O)C/C(=C/C(=O)ON1C(=O)CCC1=O)C(C)=O
InChIInChI=1S/C12H13NO6/c1-7(14)5-9(8(2)15)6-12(18)19-13-10(16)3-4-11(13)17/h6H,3-5H2,1-2H3/b9-6-
InChIKeyPMJGJZIYCWDPSA-TWGQIWQCSA-N
MW267.24 g/mol
LogP0.09
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate

(2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate (PubChem CID 126549834) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate
PubChem CID126549834
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate
SMILESCC(=O)C/C(=C/C(=O)ON1C(=O)CCC1=O)C(C)=O
InChIInChI=1S/C12H13NO6/c1-7(14)5-9(8(2)15)6-12(18)19-13-10(16)3-4-11(13)17/h6H,3-5H2,1-2H3/b9-6-
InChIKeyPMJGJZIYCWDPSA-TWGQIWQCSA-N
XLogP0.09
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate (CID 126549834) is (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate is CC(=O)C/C(=C/C(=O)ON1C(=O)CCC1=O)C(C)=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate?
The InChIKey is PMJGJZIYCWDPSA-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H13NO6/c1-7(14)5-9(8(2)15)6-12(18)19-13-10(16)3-4-11(13)17/h6H,3-5H2,1-2H3/b9-6-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate?
(2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate has a molecular weight of 267.24 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (Z)-3-acetyl-5-oxohex-2-enoate is sourced from PubChem (CID 126549834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).