7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid

C9H6BrNO3 — CID 131096942

IUPAC7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid
SMILESO=C1NC(C(=O)O)c2c(Br)cccc21
InChIInChI=1S/C9H6BrNO3/c10-5-3-1-2-4-6(5)7(9(13)14)11-8(4)12/h1-3,7H,(H,11,12)(H,13,14)
InChIKeyOFZZOJBCDPRONK-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.32
Rot. Bonds1

About 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid

7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid (PubChem CID 131096942) has the molecular formula C9H6BrNO3 and a molecular weight of 256.06 g/mol. Its IUPAC name is 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid
PubChem CID131096942
Molecular FormulaC9H6BrNO3
Molecular Weight256.06 g/mol
Exact Mass254.95
IUPAC Name7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid
SMILESO=C1NC(C(=O)O)c2c(Br)cccc21
InChIInChI=1S/C9H6BrNO3/c10-5-3-1-2-4-6(5)7(9(13)14)11-8(4)12/h1-3,7H,(H,11,12)(H,13,14)
InChIKeyOFZZOJBCDPRONK-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid?
The IUPAC name of 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid (CID 131096942) is 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid?
The canonical SMILES for 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid is O=C1NC(C(=O)O)c2c(Br)cccc21.
What is the InChIKey of 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid?
The InChIKey is OFZZOJBCDPRONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c10-5-3-1-2-4-6(5)7(9(13)14)11-8(4)12/h1-3,7H,(H,11,12)(H,13,14).
What are the key properties of 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid?
7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid has a molecular weight of 256.06 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 131096942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).