3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide

C15H16N2O3 — CID 126575394

IUPAC3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H16N2O3/c1-15(2,9-12(16)18)10-3-5-11(6-4-10)17-13(19)7-8-14(17)20/h3-8H,9H2,1-2H3,(H2,16,18)
InChIKeyCYEHYQQSQQBRET-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.27
Rot. Bonds4

About 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide

3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide (PubChem CID 126575394) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide
PubChem CID126575394
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H16N2O3/c1-15(2,9-12(16)18)10-3-5-11(6-4-10)17-13(19)7-8-14(17)20/h3-8H,9H2,1-2H3,(H2,16,18)
InChIKeyCYEHYQQSQQBRET-UHFFFAOYSA-N
XLogP1.27
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide?
The IUPAC name of 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide (CID 126575394) is 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide is CC(C)(CC(N)=O)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide?
The InChIKey is CYEHYQQSQQBRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-15(2,9-12(16)18)10-3-5-11(6-4-10)17-13(19)7-8-14(17)20/h3-8H,9H2,1-2H3,(H2,16,18).
What are the key properties of 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide?
3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 272.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 126575394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).