4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid

C16H12BrNO3 — CID 66686534

IUPAC4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2Cc3c(Br)cccc3C2=O)cc1
InChIInChI=1S/C16H12BrNO3/c17-14-3-1-2-12-13(14)9-18(15(12)19)8-10-4-6-11(7-5-10)16(20)21/h1-7H,8-9H2,(H,20,21)
InChIKeyJDKJPPZJAWFHLJ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.30
Rot. Bonds3

About 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid

4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid (PubChem CID 66686534) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
PubChem CID66686534
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2Cc3c(Br)cccc3C2=O)cc1
InChIInChI=1S/C16H12BrNO3/c17-14-3-1-2-12-13(14)9-18(15(12)19)8-10-4-6-11(7-5-10)16(20)21/h1-7H,8-9H2,(H,20,21)
InChIKeyJDKJPPZJAWFHLJ-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid (CID 66686534) is 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2Cc3c(Br)cccc3C2=O)cc1.
What is the InChIKey of 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
The InChIKey is JDKJPPZJAWFHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-14-3-1-2-12-13(14)9-18(15(12)19)8-10-4-6-11(7-5-10)16(20)21/h1-7H,8-9H2,(H,20,21).
What are the key properties of 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid has a molecular weight of 346.18 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 66686534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).