2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride

C14H12ClNO4 — CID 22959420

IUPAC2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride
SMILESCC(=O)CCC(C(=O)Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-8(17)6-7-11(12(15)18)16-13(19)9-4-2-3-5-10(9)14(16)20/h2-5,11H,6-7H2,1H3
InChIKeyYYHDSHQERNVUNT-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.79
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride

2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride (PubChem CID 22959420) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride
PubChem CID22959420
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride
SMILESCC(=O)CCC(C(=O)Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-8(17)6-7-11(12(15)18)16-13(19)9-4-2-3-5-10(9)14(16)20/h2-5,11H,6-7H2,1H3
InChIKeyYYHDSHQERNVUNT-UHFFFAOYSA-N
XLogP1.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione
CID 153330303
ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione
CID 143996703
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261
6-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-5-oxoheptanoic acid;methane
CID 158816585
2-(2-oxoheptan-4-yl)isoindole-1,3-dione
CID 11196218
(2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride
CID 139910601
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride (CID 22959420) is 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride is CC(=O)CCC(C(=O)Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride?
The InChIKey is YYHDSHQERNVUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-8(17)6-7-11(12(15)18)16-13(19)9-4-2-3-5-10(9)14(16)20/h2-5,11H,6-7H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride?
2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride has a molecular weight of 293.71 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride is sourced from PubChem (CID 22959420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).