1-methyl-2,4-dioxopyrrolidine-3-carbonitrile

C6H6N2O2 — CID 91473550

IUPAC1-methyl-2,4-dioxopyrrolidine-3-carbonitrile
SMILESCN1CC(=O)C(C#N)C1=O
InChIInChI=1S/C6H6N2O2/c1-8-3-5(9)4(2-7)6(8)10/h4H,3H2,1H3
InChIKeyRDAJBOINMGZBQJ-UHFFFAOYSA-N
MW138.13 g/mol
LogP-0.83
Rot. Bonds

About 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile

1-methyl-2,4-dioxopyrrolidine-3-carbonitrile (PubChem CID 91473550) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-2,4-dioxopyrrolidine-3-carbonitrile
PubChem CID91473550
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name1-methyl-2,4-dioxopyrrolidine-3-carbonitrile
SMILESCN1CC(=O)C(C#N)C1=O
InChIInChI=1S/C6H6N2O2/c1-8-3-5(9)4(2-7)6(8)10/h4H,3H2,1H3
InChIKeyRDAJBOINMGZBQJ-UHFFFAOYSA-N
XLogP-0.83
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile (CID 91473550) is 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile is CN1CC(=O)C(C#N)C1=O.
What is the InChIKey of 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile?
The InChIKey is RDAJBOINMGZBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-8-3-5(9)4(2-7)6(8)10/h4H,3H2,1H3.
What are the key properties of 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile?
1-methyl-2,4-dioxopyrrolidine-3-carbonitrile has a molecular weight of 138.13 g/mol, XLogP of -0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-dioxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 91473550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).