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

C16H17N2NaO6 — CID 58165834

IUPACsodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(ON1C(=O)[CH-]CC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[Na+]
InChIInChI=1S/C16H17N2O6.Na/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22;/h5-7,10-11H,1-4,8-9H2;/q-1;+1
InChIKeyCEOGEGJSJDPZNJ-UHFFFAOYSA-N
MW356.31 g/mol
LogP-2.86
Rot. Bonds4

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

sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 58165834) has the molecular formula C16H17N2NaO6 and a molecular weight of 356.31 g/mol. Its IUPAC name is sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID58165834
Molecular FormulaC16H17N2NaO6
Molecular Weight356.31 g/mol
Exact Mass356.10
IUPAC Namesodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(ON1C(=O)[CH-]CC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[Na+]
InChIInChI=1S/C16H17N2O6.Na/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22;/h5-7,10-11H,1-4,8-9H2;/q-1;+1
InChIKeyCEOGEGJSJDPZNJ-UHFFFAOYSA-N
XLogP-2.86
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 5-2.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 58165834) is sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(ON1C(=O)[CH-]CC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[Na+].
What is the InChIKey of sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is CEOGEGJSJDPZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O6.Na/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22;/h5-7,10-11H,1-4,8-9H2;/q-1;+1.
What are the key properties of sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 356.31 g/mol, XLogP of -2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58165834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).