4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C17H14N2O4 — CID 159184861

IUPAC4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H14N2O4/c1-2-3-5-10-6-4-7-11-14(10)17(23)19(16(11)22)12-8-9-13(20)18-15(12)21/h4,6-7,12H,2,8-9H2,1H3,(H,18,20,21)
InChIKeyKNIYEKJUCHDSFA-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.85
Rot. Bonds1

About 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 159184861) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID159184861
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H14N2O4/c1-2-3-5-10-6-4-7-11-14(10)17(23)19(16(11)22)12-8-9-13(20)18-15(12)21/h4,6-7,12H,2,8-9H2,1H3,(H,18,20,21)
InChIKeyKNIYEKJUCHDSFA-UHFFFAOYSA-N
XLogP0.85
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-prop-1-ynylisoindole-1,3-dione
CID 146410790
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate
CID 175144492
tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate
CID 138694831
2-(2,6-dioxopiperidin-3-yl)-4-ethylsulfanylisoindole-1,3-dione
CID 164762929
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
tert-butyl N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate
CID 138694184
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587

Frequently Asked Questions

What is the IUPAC name of 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 159184861) is 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is KNIYEKJUCHDSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-2-3-5-10-6-4-7-11-14(10)17(23)19(16(11)22)12-8-9-13(20)18-15(12)21/h4,6-7,12H,2,8-9H2,1H3,(H,18,20,21).
What are the key properties of 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 310.31 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 159184861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).