7-amino-4-bromo-2,3-dihydroisoindol-1-one

C8H7BrN2O — CID 19701932

IUPAC7-amino-4-bromo-2,3-dihydroisoindol-1-one
SMILESNc1ccc(Br)c2c1C(=O)NC2
InChIInChI=1S/C8H7BrN2O/c9-5-1-2-6(10)7-4(5)3-11-8(7)12/h1-2H,3,10H2,(H,11,12)
InChIKeyCZZMFBYDHNKOMT-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.27
Rot. Bonds

About 7-amino-4-bromo-2,3-dihydroisoindol-1-one

7-amino-4-bromo-2,3-dihydroisoindol-1-one (PubChem CID 19701932) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 7-amino-4-bromo-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-amino-4-bromo-2,3-dihydroisoindol-1-one
PubChem CID19701932
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name7-amino-4-bromo-2,3-dihydroisoindol-1-one
SMILESNc1ccc(Br)c2c1C(=O)NC2
InChIInChI=1S/C8H7BrN2O/c9-5-1-2-6(10)7-4(5)3-11-8(7)12/h1-2H,3,10H2,(H,11,12)
InChIKeyCZZMFBYDHNKOMT-UHFFFAOYSA-N
XLogP1.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.27
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 7-amino-4-bromo-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-amino-4-bromo-2,3-dihydroisoindol-1-one (CID 19701932) is 7-amino-4-bromo-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-amino-4-bromo-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-amino-4-bromo-2,3-dihydroisoindol-1-one is Nc1ccc(Br)c2c1C(=O)NC2.
What is the InChIKey of 7-amino-4-bromo-2,3-dihydroisoindol-1-one?
The InChIKey is CZZMFBYDHNKOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c9-5-1-2-6(10)7-4(5)3-11-8(7)12/h1-2H,3,10H2,(H,11,12).
What are the key properties of 7-amino-4-bromo-2,3-dihydroisoindol-1-one?
7-amino-4-bromo-2,3-dihydroisoindol-1-one has a molecular weight of 227.06 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-bromo-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 19701932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).