2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate

C11H14N2O3 — CID 165155154

IUPAC2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate
SMILESCCCCC1=CC(=O)N(CCOC#N)C1=O
InChIInChI=1S/C11H14N2O3/c1-2-3-4-9-7-10(14)13(11(9)15)5-6-16-8-12/h7H,2-6H2,1H3
InChIKeyMCIHWUDOOVGKMM-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.97
Rot. Bonds6

About 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate

2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate (PubChem CID 165155154) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate.

Molecular Properties

Compound Name2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate
PubChem CID165155154
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate
SMILESCCCCC1=CC(=O)N(CCOC#N)C1=O
InChIInChI=1S/C11H14N2O3/c1-2-3-4-9-7-10(14)13(11(9)15)5-6-16-8-12/h7H,2-6H2,1H3
InChIKeyMCIHWUDOOVGKMM-UHFFFAOYSA-N
XLogP0.97
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate?
The IUPAC name of 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate (CID 165155154) is 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate.
What is the SMILES notation for 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate?
The canonical SMILES for 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate is CCCCC1=CC(=O)N(CCOC#N)C1=O.
What is the InChIKey of 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate?
The InChIKey is MCIHWUDOOVGKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-3-4-9-7-10(14)13(11(9)15)5-6-16-8-12/h7H,2-6H2,1H3.
What are the key properties of 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate?
2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate has a molecular weight of 222.24 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2,5-dioxopyrrol-1-yl)ethyl cyanate is sourced from PubChem (CID 165155154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).