(5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone

C13H13BrN2O — CID 157068409

IUPAC(5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1=NCc2cc(Br)ccc21)N1CCCC1
InChIInChI=1S/C13H13BrN2O/c14-10-3-4-11-9(7-10)8-15-12(11)13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8H2
InChIKeyACDKIXLSOKZZMS-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.37
Rot. Bonds1

About (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone

(5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone (PubChem CID 157068409) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone
PubChem CID157068409
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name(5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1=NCc2cc(Br)ccc21)N1CCCC1
InChIInChI=1S/C13H13BrN2O/c14-10-3-4-11-9(7-10)8-15-12(11)13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8H2
InChIKeyACDKIXLSOKZZMS-UHFFFAOYSA-N
XLogP2.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone (CID 157068409) is (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone is O=C(C1=NCc2cc(Br)ccc21)N1CCCC1.
What is the InChIKey of (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is ACDKIXLSOKZZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-10-3-4-11-9(7-10)8-15-12(11)13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8H2.
What are the key properties of (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone?
(5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 293.16 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3H-isoindol-1-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 157068409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).