4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione

C16H20N2O7 — CID 69107564

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C1CCC(=O)N1O
InChIInChI=1S/C12H15NO4.C4H5NO3/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;6-3-1-2-4(7)5(3)8/h5-6,8-9H,1-4,7H2,(H,16,17);8H,1-2H2
InChIKeyPIXNYZFPXQTUCO-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.33
Rot. Bonds3

About 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione (PubChem CID 69107564) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione
PubChem CID69107564
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C1CCC(=O)N1O
InChIInChI=1S/C12H15NO4.C4H5NO3/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;6-3-1-2-4(7)5(3)8/h5-6,8-9H,1-4,7H2,(H,16,17);8H,1-2H2
InChIKeyPIXNYZFPXQTUCO-UHFFFAOYSA-N
XLogP0.33
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Succinimidyl 4-(N-maleimidomethyl)cyclohexanecarboxylate
CID 125175
4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
N-Succinimidyl 6-[[4-(N-Maleimidomethyl)cyclohexyl]carboxamido]hexanoate
CID 3564731
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 4618795
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
Pyrrolidin-1-yl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 58185086
(2,5-Dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
(2,5-Dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylate
CID 19102527
(2,5-Dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate
CID 19937118
(2,5-Dioxopyrrolidin-1-yl) 2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 20086896
(2,5-Dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 20089730
Sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 20619112

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione (CID 69107564) is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione is O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C1CCC(=O)N1O.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is PIXNYZFPXQTUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C4H5NO3/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;6-3-1-2-4(7)5(3)8/h5-6,8-9H,1-4,7H2,(H,16,17);8H,1-2H2.
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione?
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 352.34 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 69107564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).