(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate

C13H14ClNO5 — CID 2775071

IUPAC(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
SMILESCC(C)(CCl)C(=O)ON1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C13H14ClNO5/c1-13(2,5-14)12(18)20-15-10(16)8-6-3-4-7(19-6)9(8)11(15)17/h3-4,6-9H,5H2,1-2H3
InChIKeyRLUGIZGNCMVOBE-UHFFFAOYSA-N
MW299.71 g/mol
LogP0.65
Rot. Bonds3

About (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate

(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate (PubChem CID 2775071) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
PubChem CID2775071
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
SMILESCC(C)(CCl)C(=O)ON1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C13H14ClNO5/c1-13(2,5-14)12(18)20-15-10(16)8-6-3-4-7(19-6)9(8)11(15)17/h3-4,6-9H,5H2,1-2H3
InChIKeyRLUGIZGNCMVOBE-UHFFFAOYSA-N
XLogP0.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate?
The IUPAC name of (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate (CID 2775071) is (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate.
What is the SMILES notation for (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate?
The canonical SMILES for (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate is CC(C)(CCl)C(=O)ON1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate?
The InChIKey is RLUGIZGNCMVOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-13(2,5-14)12(18)20-15-10(16)8-6-3-4-7(19-6)9(8)11(15)17/h3-4,6-9H,5H2,1-2H3.
What are the key properties of (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate?
(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate has a molecular weight of 299.71 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate is sourced from PubChem (CID 2775071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).