2,5-dioxopyrrole-1-carbonitrile

C5H2N2O2 — CID 19760441

IUPAC2,5-dioxopyrrole-1-carbonitrile
SMILESN#CN1C(=O)C=CC1=O
InChIInChI=1S/C5H2N2O2/c6-3-7-4(8)1-2-5(7)9/h1-2H
InChIKeyOMNMBDWTNMSXKK-UHFFFAOYSA-N
MW122.08 g/mol
LogP-0.61
Rot. Bonds

About 2,5-dioxopyrrole-1-carbonitrile

2,5-dioxopyrrole-1-carbonitrile (PubChem CID 19760441) has the molecular formula C5H2N2O2 and a molecular weight of 122.08 g/mol. Its IUPAC name is 2,5-dioxopyrrole-1-carbonitrile.

Molecular Properties

Compound Name2,5-dioxopyrrole-1-carbonitrile
PubChem CID19760441
Molecular FormulaC5H2N2O2
Molecular Weight122.08 g/mol
Exact Mass122.01
IUPAC Name2,5-dioxopyrrole-1-carbonitrile
SMILESN#CN1C(=O)C=CC1=O
InChIInChI=1S/C5H2N2O2/c6-3-7-4(8)1-2-5(7)9/h1-2H
InChIKeyOMNMBDWTNMSXKK-UHFFFAOYSA-N
XLogP-0.61
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.08
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-Acetyl-1H-pyrrole-2,5-dione
CID 14041118
Monomaleimido-gold
CID 22292516
Maleimido-isocyanide
CID 177860862
Silver pyrrol-1-ide-2,5-dione
CID 12943838
Sodium pyrrol-1-ide-2,5-dione
CID 13703154
Potassium pyrrol-1-ide-2,5-dione
CID 14099679
1-Iodopyrrole-2,5-dione
CID 15087553
(2,5-Dioxopyrrol-1-yl) cyanate
CID 19820065
1-Prop-2-enoylpyrrole-2,5-dione
CID 21850799
Cyanamide;pyrrole-2,5-dione
CID 22338697
1-Ethynylpyrrole-2,5-dione
CID 57020359
Pyrrol-1-ide-2,5-dione;yttrium
CID 60110185

Frequently Asked Questions

What is the IUPAC name of 2,5-dioxopyrrole-1-carbonitrile?
The IUPAC name of 2,5-dioxopyrrole-1-carbonitrile (CID 19760441) is 2,5-dioxopyrrole-1-carbonitrile.
What is the SMILES notation for 2,5-dioxopyrrole-1-carbonitrile?
The canonical SMILES for 2,5-dioxopyrrole-1-carbonitrile is N#CN1C(=O)C=CC1=O.
What is the InChIKey of 2,5-dioxopyrrole-1-carbonitrile?
The InChIKey is OMNMBDWTNMSXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O2/c6-3-7-4(8)1-2-5(7)9/h1-2H.
What are the key properties of 2,5-dioxopyrrole-1-carbonitrile?
2,5-dioxopyrrole-1-carbonitrile has a molecular weight of 122.08 g/mol, XLogP of -0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxopyrrole-1-carbonitrile is sourced from PubChem (CID 19760441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).