(2,5-dioxopyrrol-1-yl) cyanate

C5H2N2O3 — CID 19820065

IUPAC(2,5-dioxopyrrol-1-yl) cyanate
SMILESN#CON1C(=O)C=CC1=O
InChIInChI=1S/C5H2N2O3/c6-3-10-7-4(8)1-2-5(7)9/h1-2H
InChIKeyYWCCUOMDQXWGRR-UHFFFAOYSA-N
MW138.08 g/mol
LogP-0.68
Rot. Bonds1

About (2,5-dioxopyrrol-1-yl) cyanate

(2,5-dioxopyrrol-1-yl) cyanate (PubChem CID 19820065) has the molecular formula C5H2N2O3 and a molecular weight of 138.08 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) cyanate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) cyanate
PubChem CID19820065
Molecular FormulaC5H2N2O3
Molecular Weight138.08 g/mol
Exact Mass138.01
IUPAC Name(2,5-dioxopyrrol-1-yl) cyanate
SMILESN#CON1C(=O)C=CC1=O
InChIInChI=1S/C5H2N2O3/c6-3-10-7-4(8)1-2-5(7)9/h1-2H
InChIKeyYWCCUOMDQXWGRR-UHFFFAOYSA-N
XLogP-0.68
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.08
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2,5-dioxopyrrol-1-yl) cyanate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) cyanate (CID 19820065) is (2,5-dioxopyrrol-1-yl) cyanate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) cyanate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) cyanate is N#CON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) cyanate?
The InChIKey is YWCCUOMDQXWGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O3/c6-3-10-7-4(8)1-2-5(7)9/h1-2H.
What are the key properties of (2,5-dioxopyrrol-1-yl) cyanate?
(2,5-dioxopyrrol-1-yl) cyanate has a molecular weight of 138.08 g/mol, XLogP of -0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) cyanate is sourced from PubChem (CID 19820065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).