2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile

C10H12N2O2 — CID 142142012

IUPAC2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile
SMILESC=C(C#N)N1C(=O)C(C)C(C)(C)C1=O
InChIInChI=1S/C10H12N2O2/c1-6(5-11)12-8(13)7(2)10(3,4)9(12)14/h7H,1H2,2-4H3
InChIKeyRBWBQXQOURVSTB-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.05
Rot. Bonds1

About 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile

2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile (PubChem CID 142142012) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile
PubChem CID142142012
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile
SMILESC=C(C#N)N1C(=O)C(C)C(C)(C)C1=O
InChIInChI=1S/C10H12N2O2/c1-6(5-11)12-8(13)7(2)10(3,4)9(12)14/h7H,1H2,2-4H3
InChIKeyRBWBQXQOURVSTB-UHFFFAOYSA-N
XLogP1.05
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile?
The IUPAC name of 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile (CID 142142012) is 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile?
The canonical SMILES for 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile is C=C(C#N)N1C(=O)C(C)C(C)(C)C1=O.
What is the InChIKey of 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile?
The InChIKey is RBWBQXQOURVSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-6(5-11)12-8(13)7(2)10(3,4)9(12)14/h7H,1H2,2-4H3.
What are the key properties of 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile?
2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile has a molecular weight of 192.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 142142012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).