(4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate

C13H11NO6 — CID 59294693

IUPAC(4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCC(=O)c1ccc(OC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C13H11NO6/c1-8(15)9-2-4-10(5-3-9)19-13(18)20-14-11(16)6-7-12(14)17/h2-5H,6-7H2,1H3
InChIKeyFBTRHZBHIGISGR-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.47
Rot. Bonds3

About (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate

(4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 59294693) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name(4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID59294693
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name(4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCC(=O)c1ccc(OC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C13H11NO6/c1-8(15)9-2-4-10(5-3-9)19-13(18)20-14-11(16)6-7-12(14)17/h2-5H,6-7H2,1H3
InChIKeyFBTRHZBHIGISGR-UHFFFAOYSA-N
XLogP1.47
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) [4-(3-methylbutylcarbamoyl)phenyl] carbonate
CID 129016839
(2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane
CID 158010800
(2,5-dioxopyrrolidin-1-yl) pyridin-3-yl carbonate
CID 87409322
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
(4-acetylphenyl) carbamate;ethane
CID 163253714
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
[4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide
CID 159981063
(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 815039
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate
CID 142704886

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate (CID 59294693) is (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate is CC(=O)c1ccc(OC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is FBTRHZBHIGISGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-8(15)9-2-4-10(5-3-9)19-13(18)20-14-11(16)6-7-12(14)17/h2-5H,6-7H2,1H3.
What are the key properties of (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate?
(4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 277.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 59294693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).