(2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate

C6H6ClNO4 — CID 165347051

IUPAC(2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate
SMILESO=C(Cl)OCN1C(=O)CCC1=O
InChIInChI=1S/C6H6ClNO4/c7-6(11)12-3-8-4(9)1-2-5(8)10/h1-3H2
InChIKeyPMIYZRJXCVKRFE-UHFFFAOYSA-N
MW191.57 g/mol
LogP0.47
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate

(2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate (PubChem CID 165347051) has the molecular formula C6H6ClNO4 and a molecular weight of 191.57 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate
PubChem CID165347051
Molecular FormulaC6H6ClNO4
Molecular Weight191.57 g/mol
Exact Mass191.00
IUPAC Name(2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate
SMILESO=C(Cl)OCN1C(=O)CCC1=O
InChIInChI=1S/C6H6ClNO4/c7-6(11)12-3-8-4(9)1-2-5(8)10/h1-3H2
InChIKeyPMIYZRJXCVKRFE-UHFFFAOYSA-N
XLogP0.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.57
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32939173
2,5-dioxopyrrolidine-1-carbonyl chloride
CID 45081360
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 89197439
1-[3-(methylamino)-2-oxopropyl]pyrrolidine-2,5-dione
CID 89079228
methyl 2,3-bis(2,5-dioxopyrrolidin-1-yl)propanoate
CID 155803355
N-[4-[(2,5-dioxopyrrolidin-1-yl)methoxy]phenyl]acetamide
CID 71426145
1-[6-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)hexyl]-5-sulfanylidenepyrrolidin-2-one
CID 88841225
3-(2,5-dioxopyrrolidin-1-yl)propanethioamide
CID 24709121
2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) oxalate
CID 175504057
[2-(2,5-dioxopyrrolidin-1-yl)ethanethioyl] acetate
CID 87965610
[4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate;hydrochloride
CID 18659513
[4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate
CID 57243346

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate (CID 165347051) is (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate is O=C(Cl)OCN1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate?
The InChIKey is PMIYZRJXCVKRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO4/c7-6(11)12-3-8-4(9)1-2-5(8)10/h1-3H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate?
(2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate has a molecular weight of 191.57 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)methyl carbonochloridate is sourced from PubChem (CID 165347051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).