2-bromo-3H-isoindol-1-one

C8H6BrNO — CID 86611253

IUPAC2-bromo-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Br
InChIInChI=1S/C8H6BrNO/c9-10-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2
InChIKeyNNNDHBGJXWQPOX-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.95
Rot. Bonds

About 2-bromo-3H-isoindol-1-one

2-bromo-3H-isoindol-1-one (PubChem CID 86611253) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 2-bromo-3H-isoindol-1-one.

Molecular Properties

Compound Name2-bromo-3H-isoindol-1-one
PubChem CID86611253
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name2-bromo-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Br
InChIInChI=1S/C8H6BrNO/c9-10-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2
InChIKeyNNNDHBGJXWQPOX-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3H-isoindol-1-one?
The IUPAC name of 2-bromo-3H-isoindol-1-one (CID 86611253) is 2-bromo-3H-isoindol-1-one.
What is the SMILES notation for 2-bromo-3H-isoindol-1-one?
The canonical SMILES for 2-bromo-3H-isoindol-1-one is O=C1c2ccccc2CN1Br.
What is the InChIKey of 2-bromo-3H-isoindol-1-one?
The InChIKey is NNNDHBGJXWQPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-10-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2.
What are the key properties of 2-bromo-3H-isoindol-1-one?
2-bromo-3H-isoindol-1-one has a molecular weight of 212.05 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3H-isoindol-1-one is sourced from PubChem (CID 86611253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).