bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate

C17H20N2O7 — CID 69416940

IUPACbis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate
SMILESO=C(OCCCCN1C(=O)C=CC1=O)OCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H20N2O7/c20-13-5-6-14(21)18(13)9-1-3-11-25-17(24)26-12-4-2-10-19-15(22)7-8-16(19)23/h5-8H,1-4,9-12H2
InChIKeyROVNTYCWUVPJOY-UHFFFAOYSA-N
MW364.35 g/mol
LogP0.55
Rot. Bonds10

About bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate

bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate (PubChem CID 69416940) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate.

Molecular Properties

Compound Namebis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate
PubChem CID69416940
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Namebis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate
SMILESO=C(OCCCCN1C(=O)C=CC1=O)OCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H20N2O7/c20-13-5-6-14(21)18(13)9-1-3-11-25-17(24)26-12-4-2-10-19-15(22)7-8-16(19)23/h5-8H,1-4,9-12H2
InChIKeyROVNTYCWUVPJOY-UHFFFAOYSA-N
XLogP0.55
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate?
The IUPAC name of bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate (CID 69416940) is bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate.
What is the SMILES notation for bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate?
The canonical SMILES for bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate is O=C(OCCCCN1C(=O)C=CC1=O)OCCCCN1C(=O)C=CC1=O.
What is the InChIKey of bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate?
The InChIKey is ROVNTYCWUVPJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c20-13-5-6-14(21)18(13)9-1-3-11-25-17(24)26-12-4-2-10-19-15(22)7-8-16(19)23/h5-8H,1-4,9-12H2.
What are the key properties of bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate?
bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate has a molecular weight of 364.35 g/mol, XLogP of 0.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate is sourced from PubChem (CID 69416940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).