bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid

C19H18N4O17 — CID 174941778

IUPACbis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
SMILESO=C(O)O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/2C9H8N2O7.CH2O3/c2*12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;2-1(3)4/h2*1-4H2;(H2,2,3,4)
InChIKeyGNRMMIFNYLQNDN-UHFFFAOYSA-N
MW574.36 g/mol
LogP-1.24
Rot. Bonds4

About bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid

bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid (PubChem CID 174941778) has the molecular formula C19H18N4O17 and a molecular weight of 574.36 g/mol. Its IUPAC name is bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid.

Molecular Properties

Compound Namebis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
PubChem CID174941778
Molecular FormulaC19H18N4O17
Molecular Weight574.36 g/mol
Exact Mass574.07
IUPAC Namebis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
SMILESO=C(O)O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/2C9H8N2O7.CH2O3/c2*12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;2-1(3)4/h2*1-4H2;(H2,2,3,4)
InChIKeyGNRMMIFNYLQNDN-UHFFFAOYSA-N
XLogP-1.24
TPSA278.11 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.36
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate
CID 88868762
(2,5-dioxopyrrolidin-1-yl) hydrogen carbonate;ethane-1,2-diol
CID 87408657
(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate
CID 90051305
bis(2,5-dioxopyrrolidin-1-yl) (Z)-but-2-enedioate
CID 121006912
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl) [2-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] carbonate
CID 159138690
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoic acid
CID 87272120
(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate
CID 58362051
(2,5-dioxopyrrolidin-1-yl) carbamate;molecular hydrogen
CID 177137018
(2,5-dioxopyrrolidin-1-yl) N-hydroxycarbamate
CID 87500433
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576

Frequently Asked Questions

What is the IUPAC name of bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid?
The IUPAC name of bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid (CID 174941778) is bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid.
What is the SMILES notation for bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid?
The canonical SMILES for bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid is O=C(O)O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid?
The InChIKey is GNRMMIFNYLQNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8N2O7.CH2O3/c2*12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;2-1(3)4/h2*1-4H2;(H2,2,3,4).
What are the key properties of bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid?
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid has a molecular weight of 574.36 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid is sourced from PubChem (CID 174941778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).