(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate

C17H18N2O7 — CID 19937118

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate
SMILESO=CC1(C(=O)ON2C(=O)CCC2=O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H18N2O7/c20-10-17(16(25)26-19-14(23)3-4-15(19)24)7-5-11(6-8-17)9-18-12(21)1-2-13(18)22/h1-2,10-11H,3-9H2
InChIKeySWIYXOASWKJBBF-UHFFFAOYSA-N
MW362.34 g/mol
LogP-0.11
Rot. Bonds5

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

(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate (PubChem CID 19937118) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate
PubChem CID19937118
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate
SMILESO=CC1(C(=O)ON2C(=O)CCC2=O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H18N2O7/c20-10-17(16(25)26-19-14(23)3-4-15(19)24)7-5-11(6-8-17)9-18-12(21)1-2-13(18)22/h1-2,10-11H,3-9H2
InChIKeySWIYXOASWKJBBF-UHFFFAOYSA-N
XLogP-0.11
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate (CID 19937118) is (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate is O=CC1(C(=O)ON2C(=O)CCC2=O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate?
The InChIKey is SWIYXOASWKJBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c20-10-17(16(25)26-19-14(23)3-4-15(19)24)7-5-11(6-8-17)9-18-12(21)1-2-13(18)22/h1-2,10-11H,3-9H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate has a molecular weight of 362.34 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylate is sourced from PubChem (CID 19937118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).