3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one

C12H15NO2 — CID 58979741

IUPAC3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one
SMILES[2H]OC1(C(C)(C)C)NC(=O)c2ccccc21
InChIInChI=1S/C12H15NO2/c1-11(2,3)12(15)9-7-5-4-6-8(9)10(14)13-12/h4-7,15H,1-3H3,(H,13,14)/i15D
InChIKeySJCRLVPFNGRUFQ-RWFJLFJASA-N
MW206.26 g/mol
LogP1.62
Rot. Bonds1

About 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one

3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one (PubChem CID 58979741) has the molecular formula C12H15NO2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one.

Molecular Properties

Compound Name3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one
PubChem CID58979741
Molecular FormulaC12H15NO2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one
SMILES[2H]OC1(C(C)(C)C)NC(=O)c2ccccc21
InChIInChI=1S/C12H15NO2/c1-11(2,3)12(15)9-7-5-4-6-8(9)10(14)13-12/h4-7,15H,1-3H3,(H,13,14)/i15D
InChIKeySJCRLVPFNGRUFQ-RWFJLFJASA-N
XLogP1.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one?
The IUPAC name of 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one (CID 58979741) is 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one.
What is the SMILES notation for 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one?
The canonical SMILES for 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one is [2H]OC1(C(C)(C)C)NC(=O)c2ccccc21.
What is the InChIKey of 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one?
The InChIKey is SJCRLVPFNGRUFQ-RWFJLFJASA-N. The full InChI is InChI=1S/C12H15NO2/c1-11(2,3)12(15)9-7-5-4-6-8(9)10(14)13-12/h4-7,15H,1-3H3,(H,13,14)/i15D.
What are the key properties of 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one?
3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one has a molecular weight of 206.26 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one is sourced from PubChem (CID 58979741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).