4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile

C6H4N2O3 — CID 54715115

IUPAC4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile
SMILESCN1C(=O)C(O)=C(C#N)C1=O
InChIInChI=1S/C6H4N2O3/c1-8-5(10)3(2-7)4(9)6(8)11/h9H,1H3
InChIKeyDKEPDFFNWFCYIN-UHFFFAOYSA-N
MW152.11 g/mol
LogP-0.68
Rot. Bonds

About 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile

4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile (PubChem CID 54715115) has the molecular formula C6H4N2O3 and a molecular weight of 152.11 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile
PubChem CID54715115
Molecular FormulaC6H4N2O3
Molecular Weight152.11 g/mol
Exact Mass152.02
IUPAC Name4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile
SMILESCN1C(=O)C(O)=C(C#N)C1=O
InChIInChI=1S/C6H4N2O3/c1-8-5(10)3(2-7)4(9)6(8)11/h9H,1H3
InChIKeyDKEPDFFNWFCYIN-UHFFFAOYSA-N
XLogP-0.68
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile?
The IUPAC name of 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile (CID 54715115) is 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile.
What is the SMILES notation for 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile?
The canonical SMILES for 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile is CN1C(=O)C(O)=C(C#N)C1=O.
What is the InChIKey of 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile?
The InChIKey is DKEPDFFNWFCYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O3/c1-8-5(10)3(2-7)4(9)6(8)11/h9H,1H3.
What are the key properties of 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile?
4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile has a molecular weight of 152.11 g/mol, XLogP of -0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-2,5-dioxopyrrole-3-carbonitrile is sourced from PubChem (CID 54715115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).