5-bromo-1,3-dihydroisoindole-2-carboxylic acid

C9H8BrNO2 — CID 67226607

IUPAC5-bromo-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C9H8BrNO2/c10-8-2-1-6-4-11(9(12)13)5-7(6)3-8/h1-3H,4-5H2,(H,12,13)
InChIKeyYCEZUOTXKYIOBB-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.44
Rot. Bonds

About 5-bromo-1,3-dihydroisoindole-2-carboxylic acid

5-bromo-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 67226607) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 5-bromo-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID67226607
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name5-bromo-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C9H8BrNO2/c10-8-2-1-6-4-11(9(12)13)5-7(6)3-8/h1-3H,4-5H2,(H,12,13)
InChIKeyYCEZUOTXKYIOBB-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-bromo-1,3-dihydroisoindole-2-carboxylic acid (CID 67226607) is 5-bromo-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-bromo-1,3-dihydroisoindole-2-carboxylic acid is O=C(O)N1Cc2ccc(Br)cc2C1.
What is the InChIKey of 5-bromo-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is YCEZUOTXKYIOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-8-2-1-6-4-11(9(12)13)5-7(6)3-8/h1-3H,4-5H2,(H,12,13).
What are the key properties of 5-bromo-1,3-dihydroisoindole-2-carboxylic acid?
5-bromo-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 242.07 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 67226607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).