5-bromo-3-iminoisoindol-1-one

C8H5BrN2O — CID 153277438

IUPAC5-bromo-3-iminoisoindol-1-one
SMILES[H]/N=C1\NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C8H5BrN2O/c9-4-1-2-5-6(3-4)7(10)11-8(5)12/h1-3H,(H2,10,11,12)
InChIKeySZLJUOIVAQRNQW-UHFFFAOYSA-N
MW225.05 g/mol
LogP1.52
Rot. Bonds

About 5-bromo-3-iminoisoindol-1-one

5-bromo-3-iminoisoindol-1-one (PubChem CID 153277438) has the molecular formula C8H5BrN2O and a molecular weight of 225.05 g/mol. Its IUPAC name is 5-bromo-3-iminoisoindol-1-one.

Molecular Properties

Compound Name5-bromo-3-iminoisoindol-1-one
PubChem CID153277438
Molecular FormulaC8H5BrN2O
Molecular Weight225.05 g/mol
Exact Mass223.96
IUPAC Name5-bromo-3-iminoisoindol-1-one
SMILES[H]/N=C1\NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C8H5BrN2O/c9-4-1-2-5-6(3-4)7(10)11-8(5)12/h1-3H,(H2,10,11,12)
InChIKeySZLJUOIVAQRNQW-UHFFFAOYSA-N
XLogP1.52
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iminoisoindol-1-one?
The IUPAC name of 5-bromo-3-iminoisoindol-1-one (CID 153277438) is 5-bromo-3-iminoisoindol-1-one.
What is the SMILES notation for 5-bromo-3-iminoisoindol-1-one?
The canonical SMILES for 5-bromo-3-iminoisoindol-1-one is [H]/N=C1\NC(=O)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-iminoisoindol-1-one?
The InChIKey is SZLJUOIVAQRNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O/c9-4-1-2-5-6(3-4)7(10)11-8(5)12/h1-3H,(H2,10,11,12).
What are the key properties of 5-bromo-3-iminoisoindol-1-one?
5-bromo-3-iminoisoindol-1-one has a molecular weight of 225.05 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iminoisoindol-1-one is sourced from PubChem (CID 153277438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).