[3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate

C11H6N2O3 — CID 19967611

IUPAC[3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate
SMILESN#COc1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C11H6N2O3/c12-7-16-9-3-1-2-8(6-9)13-10(14)4-5-11(13)15/h1-6H
InChIKeyLWZKCXLVVVFGSC-UHFFFAOYSA-N
MW214.18 g/mol
LogP0.98
Rot. Bonds2

About [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate

[3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate (PubChem CID 19967611) has the molecular formula C11H6N2O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate
PubChem CID19967611
Molecular FormulaC11H6N2O3
Molecular Weight214.18 g/mol
Exact Mass214.04
IUPAC Name[3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate
SMILESN#COc1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C11H6N2O3/c12-7-16-9-3-1-2-8(6-9)13-10(14)4-5-11(13)15/h1-6H
InChIKeyLWZKCXLVVVFGSC-UHFFFAOYSA-N
XLogP0.98
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 50.98
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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Related Compounds

1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione
CID 69052186
1-[3-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenyl]pyrrole-2,5-dione
CID 22155630
1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 3253093
1-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]pyrrole-2,5-dione
CID 102065319
1-[3-(2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione;propane
CID 160652387
1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione
CID 141170078
1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione
CID 142806173
1-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]pyrrole-2,5-dione
CID 70995531
1-(3-phenylphenyl)pyrrole-2,5-dione
CID 930984
1-[3-[3-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione
CID 90281887
1-[3-(2-ethenoxyethoxy)phenyl]pyrrole-2,5-dione
CID 59193555
(3-cyanophenyl) cyanate
CID 134259418

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate?
The IUPAC name of [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate (CID 19967611) is [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate.
What is the SMILES notation for [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate?
The canonical SMILES for [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate is N#COc1cccc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate?
The InChIKey is LWZKCXLVVVFGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O3/c12-7-16-9-3-1-2-8(6-9)13-10(14)4-5-11(13)15/h1-6H.
What are the key properties of [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate?
[3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate has a molecular weight of 214.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate is sourced from PubChem (CID 19967611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).