(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate

C13H12ClNO4 — CID 164510784

IUPAC(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
SMILESCC(C)(CCl)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12ClNO4/c1-13(2,7-14)12(18)19-15-10(16)8-5-3-4-6-9(8)11(15)17/h3-6H,7H2,1-2H3
InChIKeyHLUZRWSAKOTDAO-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.01
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate

(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate (PubChem CID 164510784) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
PubChem CID164510784
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
SMILESCC(C)(CCl)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12ClNO4/c1-13(2,7-14)12(18)19-15-10(16)8-5-3-4-6-9(8)11(15)17/h3-6H,7H2,1-2H3
InChIKeyHLUZRWSAKOTDAO-UHFFFAOYSA-N
XLogP2.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123863839
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 168720333
(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 2775071
2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione
CID 69313479
(1,3-dioxoisoindol-2-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176989880
(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate
CID 132571998
2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethanediazonium
CID 170920036
2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione
CID 72793355
2-aminooxyisoindole-1,3-dione
CID 89054763
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate (CID 164510784) is (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate is CC(C)(CCl)C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate?
The InChIKey is HLUZRWSAKOTDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-13(2,7-14)12(18)19-15-10(16)8-5-3-4-6-9(8)11(15)17/h3-6H,7H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate?
(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate has a molecular weight of 281.69 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate is sourced from PubChem (CID 164510784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).