4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid

C15H13NO4 — CID 67477596

IUPAC4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid
SMILESCC#Cc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C15H13NO4/c1-2-4-10-6-7-11-12(9-10)15(20)16(14(11)19)8-3-5-13(17)18/h6-7,9H,3,5,8H2,1H3,(H,17,18)
InChIKeyKFXJGXLUIGEITB-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.52
Rot. Bonds4

About 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid

4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid (PubChem CID 67477596) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid
PubChem CID67477596
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid
SMILESCC#Cc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C15H13NO4/c1-2-4-10-6-7-11-12(9-10)15(20)16(14(11)19)8-3-5-13(17)18/h6-7,9H,3,5,8H2,1H3,(H,17,18)
InChIKeyKFXJGXLUIGEITB-UHFFFAOYSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione
CID 67477607
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857
3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
CID 58822045
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 158079244
3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid
CID 177132616
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
CID 119206431
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid?
The IUPAC name of 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid (CID 67477596) is 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid is CC#Cc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O.
What is the InChIKey of 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid?
The InChIKey is KFXJGXLUIGEITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-2-4-10-6-7-11-12(9-10)15(20)16(14(11)19)8-3-5-13(17)18/h6-7,9H,3,5,8H2,1H3,(H,17,18).
What are the key properties of 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid?
4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid has a molecular weight of 271.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid is sourced from PubChem (CID 67477596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).