6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one

C8H6BrClN2O — CID 164913190

IUPAC6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one
SMILESNc1c(Cl)cc2c(c1Br)C(=O)NC2
InChIInChI=1S/C8H6BrClN2O/c9-6-5-3(2-12-8(5)13)1-4(10)7(6)11/h1H,2,11H2,(H,12,13)
InChIKeyIZAGNDGFPUSWCZ-UHFFFAOYSA-N
MW261.51 g/mol
LogP1.93
Rot. Bonds

About 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one

6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one (PubChem CID 164913190) has the molecular formula C8H6BrClN2O and a molecular weight of 261.51 g/mol. Its IUPAC name is 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one
PubChem CID164913190
Molecular FormulaC8H6BrClN2O
Molecular Weight261.51 g/mol
Exact Mass259.94
IUPAC Name6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one
SMILESNc1c(Cl)cc2c(c1Br)C(=O)NC2
InChIInChI=1S/C8H6BrClN2O/c9-6-5-3(2-12-8(5)13)1-4(10)7(6)11/h1H,2,11H2,(H,12,13)
InChIKeyIZAGNDGFPUSWCZ-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one (CID 164913190) is 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one is Nc1c(Cl)cc2c(c1Br)C(=O)NC2.
What is the InChIKey of 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one?
The InChIKey is IZAGNDGFPUSWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2O/c9-6-5-3(2-12-8(5)13)1-4(10)7(6)11/h1H,2,11H2,(H,12,13).
What are the key properties of 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one?
6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one has a molecular weight of 261.51 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-bromo-5-chloro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164913190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).