3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione

C13H18N2O2 — CID 170026460

IUPAC3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione
SMILES[H]/N=C/C1=C(C=C)C(=O)N(C(C)(CC)CC)C1=O
InChIInChI=1S/C13H18N2O2/c1-5-9-10(8-14)12(17)15(11(9)16)13(4,6-2)7-3/h5,8,14H,1,6-7H2,2-4H3/b14-8+
InChIKeyODDFPEBKRSOVKJ-RIYZIHGNSA-N
MW234.30 g/mol
LogP2.07
Rot. Bonds5

About 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione

3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione (PubChem CID 170026460) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione
PubChem CID170026460
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione
SMILES[H]/N=C/C1=C(C=C)C(=O)N(C(C)(CC)CC)C1=O
InChIInChI=1S/C13H18N2O2/c1-5-9-10(8-14)12(17)15(11(9)16)13(4,6-2)7-3/h5,8,14H,1,6-7H2,2-4H3/b14-8+
InChIKeyODDFPEBKRSOVKJ-RIYZIHGNSA-N
XLogP2.07
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione (CID 170026460) is 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione is [H]/N=C/C1=C(C=C)C(=O)N(C(C)(CC)CC)C1=O.
What is the InChIKey of 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione?
The InChIKey is ODDFPEBKRSOVKJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-5-9-10(8-14)12(17)15(11(9)16)13(4,6-2)7-3/h5,8,14H,1,6-7H2,2-4H3/b14-8+.
What are the key properties of 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione?
3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione has a molecular weight of 234.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-methanimidoyl-1-(3-methylpentan-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 170026460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).