(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C16H19N2O7+ — CID 87440212

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(O[N+]1(O)C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H19N2O7/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)25-18(24)14(21)7-8-15(18)22/h5-6,10-11,24H,1-4,7-9H2/q+1
InChIKeyNBYQRSIBXRALOT-UHFFFAOYSA-N
MW351.34 g/mol
LogP0.23
Rot. Bonds4

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 87440212) has the molecular formula C16H19N2O7+ and a molecular weight of 351.34 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID87440212
Molecular FormulaC16H19N2O7+
Molecular Weight351.34 g/mol
Exact Mass351.12
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(O[N+]1(O)C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H19N2O7/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)25-18(24)14(21)7-8-15(18)22/h5-6,10-11,24H,1-4,7-9H2/q+1
InChIKeyNBYQRSIBXRALOT-UHFFFAOYSA-N
XLogP0.23
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 87440212) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(O[N+]1(O)C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is NBYQRSIBXRALOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O7/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)25-18(24)14(21)7-8-15(18)22/h5-6,10-11,24H,1-4,7-9H2/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 351.34 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 87440212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).