3-amino-6-bromoisoindol-1-one

C8H5BrN2O — CID 10059531

IUPAC3-amino-6-bromoisoindol-1-one
SMILESNC1=NC(=O)c2cc(Br)ccc21
InChIInChI=1S/C8H5BrN2O/c9-4-1-2-5-6(3-4)8(12)11-7(5)10/h1-3H,(H2,10,11,12)
InChIKeyCSJNILYQRBSKAB-UHFFFAOYSA-N
MW225.05 g/mol
LogP1.31
Rot. Bonds

About 3-amino-6-bromoisoindol-1-one

3-amino-6-bromoisoindol-1-one (PubChem CID 10059531) has the molecular formula C8H5BrN2O and a molecular weight of 225.05 g/mol. Its IUPAC name is 3-amino-6-bromoisoindol-1-one.

Molecular Properties

Compound Name3-amino-6-bromoisoindol-1-one
PubChem CID10059531
Molecular FormulaC8H5BrN2O
Molecular Weight225.05 g/mol
Exact Mass223.96
IUPAC Name3-amino-6-bromoisoindol-1-one
SMILESNC1=NC(=O)c2cc(Br)ccc21
InChIInChI=1S/C8H5BrN2O/c9-4-1-2-5-6(3-4)8(12)11-7(5)10/h1-3H,(H2,10,11,12)
InChIKeyCSJNILYQRBSKAB-UHFFFAOYSA-N
XLogP1.31
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-6-bromoisoindol-1-one;hydrochloride
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2-bromo-10-methylideneanthracen-9-one
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CID 98107557
3-bromo-6-hydroxyphenanthrene-9,10-dione
CID 67151152
2-bromotetracene-5,12-dione
CID 15745128
6-bromoindol-3-one
CID 76853006
2-bromo-7-methyl-9-methylidenefluorene
CID 143934053
2,7-dibromo-9-sulfinylfluorene
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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromoisoindol-1-one?
The IUPAC name of 3-amino-6-bromoisoindol-1-one (CID 10059531) is 3-amino-6-bromoisoindol-1-one.
What is the SMILES notation for 3-amino-6-bromoisoindol-1-one?
The canonical SMILES for 3-amino-6-bromoisoindol-1-one is NC1=NC(=O)c2cc(Br)ccc21.
What is the InChIKey of 3-amino-6-bromoisoindol-1-one?
The InChIKey is CSJNILYQRBSKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O/c9-4-1-2-5-6(3-4)8(12)11-7(5)10/h1-3H,(H2,10,11,12).
What are the key properties of 3-amino-6-bromoisoindol-1-one?
3-amino-6-bromoisoindol-1-one has a molecular weight of 225.05 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromoisoindol-1-one is sourced from PubChem (CID 10059531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).