2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid

C10H8BrNO3 — CID 3095114

IUPAC2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid
SMILESO=C(O)CC1NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H8BrNO3/c11-5-1-2-6-7(3-5)8(4-9(13)14)12-10(6)15/h1-3,8H,4H2,(H,12,15)(H,13,14)
InChIKeyXVXSSJSVLDUNHM-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.71
Rot. Bonds2

About 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid

2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid (PubChem CID 3095114) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid
PubChem CID3095114
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid
SMILESO=C(O)CC1NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H8BrNO3/c11-5-1-2-6-7(3-5)8(4-9(13)14)12-10(6)15/h1-3,8H,4H2,(H,12,15)(H,13,14)
InChIKeyXVXSSJSVLDUNHM-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid?
The IUPAC name of 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid (CID 3095114) is 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid is O=C(O)CC1NC(=O)c2ccc(Br)cc21.
What is the InChIKey of 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid?
The InChIKey is XVXSSJSVLDUNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-5-1-2-6-7(3-5)8(4-9(13)14)12-10(6)15/h1-3,8H,4H2,(H,12,15)(H,13,14).
What are the key properties of 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid?
2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid has a molecular weight of 270.08 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid is sourced from PubChem (CID 3095114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).