bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane

C21H25N5O13 — CID 159148402

IUPACbis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane
SMILESC.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.[C-]#[N+]CCO.[C-]#[N+]CCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H8N2O7.C8H8N2O5.C3H5NO.CH4/c12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-9-4-5-14-8(13)15-10-6(11)2-3-7(10)12;1-4-2-3-5;/h1-4H2;2-5H2;5H,2-3H2;1H4
InChIKeyKIYXDSFGTTTXKR-UHFFFAOYSA-N
MW555.45 g/mol
LogP-0.08
Rot. Bonds6

About bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane

bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane (PubChem CID 159148402) has the molecular formula C21H25N5O13 and a molecular weight of 555.45 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane.

Molecular Properties

Compound Namebis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane
PubChem CID159148402
Molecular FormulaC21H25N5O13
Molecular Weight555.45 g/mol
Exact Mass555.14
IUPAC Namebis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane
SMILESC.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.[C-]#[N+]CCO.[C-]#[N+]CCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H8N2O7.C8H8N2O5.C3H5NO.CH4/c12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-9-4-5-14-8(13)15-10-6(11)2-3-7(10)12;1-4-2-3-5;/h1-4H2;2-5H2;5H,2-3H2;1H4
InChIKeyKIYXDSFGTTTXKR-UHFFFAOYSA-N
XLogP-0.08
TPSA212.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.45
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate
CID 175094231
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 10632308
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-(2-methoxyethoxy)ethyl carbonate;methane;2-(2-methoxyethoxy)ethanol;molecular iodine;triiodide;hydroiodide
CID 158016260
(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate
CID 90051305
(2,5-dioxopyrrolidin-1-yl) pent-4-ynyl carbonate
CID 169105698
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 102051298
2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) oxalate
CID 175504057
(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide
CID 159706413

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane?
The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane (CID 159148402) is bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane.
What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane?
The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane is C.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.[C-]#[N+]CCO.[C-]#[N+]CCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane?
The InChIKey is KIYXDSFGTTTXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O7.C8H8N2O5.C3H5NO.CH4/c12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-9-4-5-14-8(13)15-10-6(11)2-3-7(10)12;1-4-2-3-5;/h1-4H2;2-5H2;5H,2-3H2;1H4.
What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane?
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane has a molecular weight of 555.45 g/mol, XLogP of -0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-isocyanoethyl carbonate;2-isocyanoethanol;methane is sourced from PubChem (CID 159148402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).