4-(1,3-dioxoisoindol-2-yl)butanoyl chloride

C12H10ClNO3 — CID 594886

IUPAC4-(1,3-dioxoisoindol-2-yl)butanoyl chloride
SMILESO=C(Cl)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10ClNO3/c13-10(15)6-3-7-14-11(16)8-4-1-2-5-9(8)12(14)17/h1-2,4-5H,3,6-7H2
InChIKeySTXHPGKNMJVJKL-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.83
Rot. Bonds4

About 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride

4-(1,3-dioxoisoindol-2-yl)butanoyl chloride (PubChem CID 594886) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butanoyl chloride
PubChem CID594886
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butanoyl chloride
SMILESO=C(Cl)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10ClNO3/c13-10(15)6-3-7-14-11(16)8-4-1-2-5-9(8)12(14)17/h1-2,4-5H,3,6-7H2
InChIKeySTXHPGKNMJVJKL-UHFFFAOYSA-N
XLogP1.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride (CID 594886) is 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride is O=C(Cl)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride?
The InChIKey is STXHPGKNMJVJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-10(15)6-3-7-14-11(16)8-4-1-2-5-9(8)12(14)17/h1-2,4-5H,3,6-7H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride?
4-(1,3-dioxoisoindol-2-yl)butanoyl chloride has a molecular weight of 251.67 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride is sourced from PubChem (CID 594886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).