(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C17H20N2O4 — CID 75232504

IUPAC(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C#N)=CC1C(C(=O)OCN2C(=O)C(C)=C(C)C2=O)C1(C)C
InChIInChI=1S/C17H20N2O4/c1-9(7-18)6-12-13(17(12,4)5)16(22)23-8-19-14(20)10(2)11(3)15(19)21/h6,12-13H,8H2,1-5H3
InChIKeyGLJCZBQKCIVYBM-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.93
Rot. Bonds4

About (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 75232504) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID75232504
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C#N)=CC1C(C(=O)OCN2C(=O)C(C)=C(C)C2=O)C1(C)C
InChIInChI=1S/C17H20N2O4/c1-9(7-18)6-12-13(17(12,4)5)16(22)23-8-19-14(20)10(2)11(3)15(19)21/h6,12-13H,8H2,1-5H3
InChIKeyGLJCZBQKCIVYBM-UHFFFAOYSA-N
XLogP1.93
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 75232504) is (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C#N)=CC1C(C(=O)OCN2C(=O)C(C)=C(C)C2=O)C1(C)C.
What is the InChIKey of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is GLJCZBQKCIVYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-9(7-18)6-12-13(17(12,4)5)16(22)23-8-19-14(20)10(2)11(3)15(19)21/h6,12-13H,8H2,1-5H3.
What are the key properties of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 75232504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).