5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole

C12H12BrNO — CID 134385534

IUPAC5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole
SMILESBrc1ccc2c(c1)C=NC2[C@H]1CCOC1
InChIInChI=1S/C12H12BrNO/c13-10-1-2-11-9(5-10)6-14-12(11)8-3-4-15-7-8/h1-2,5-6,8,12H,3-4,7H2/t8-,12?/m0/s1
InChIKeyKFMYKASOVNAKIX-KBPLZSHQSA-N
MW266.14 g/mol
LogP2.96
Rot. Bonds1

About 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole

5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole (PubChem CID 134385534) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole.

Molecular Properties

Compound Name5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole
PubChem CID134385534
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole
SMILESBrc1ccc2c(c1)C=NC2[C@H]1CCOC1
InChIInChI=1S/C12H12BrNO/c13-10-1-2-11-9(5-10)6-14-12(11)8-3-4-15-7-8/h1-2,5-6,8,12H,3-4,7H2/t8-,12?/m0/s1
InChIKeyKFMYKASOVNAKIX-KBPLZSHQSA-N
XLogP2.96
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole?
The IUPAC name of 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole (CID 134385534) is 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole.
What is the SMILES notation for 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole?
The canonical SMILES for 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole is Brc1ccc2c(c1)C=NC2[C@H]1CCOC1.
What is the InChIKey of 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole?
The InChIKey is KFMYKASOVNAKIX-KBPLZSHQSA-N. The full InChI is InChI=1S/C12H12BrNO/c13-10-1-2-11-9(5-10)6-14-12(11)8-3-4-15-7-8/h1-2,5-6,8,12H,3-4,7H2/t8-,12?/m0/s1.
What are the key properties of 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole?
5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole has a molecular weight of 266.14 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole is sourced from PubChem (CID 134385534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).