7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one

C13H15BrN2O — CID 155124969

IUPAC7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one
SMILESCC(C1CC1)N1Cc2cc(Br)cc(N)c2C1=O
InChIInChI=1S/C13H15BrN2O/c1-7(8-2-3-8)16-6-9-4-10(14)5-11(15)12(9)13(16)17/h4-5,7-8H,2-3,6,15H2,1H3
InChIKeyNHMNBSCOJYRIGJ-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.79
Rot. Bonds2

About 7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one

7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one (PubChem CID 155124969) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one
PubChem CID155124969
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one
SMILESCC(C1CC1)N1Cc2cc(Br)cc(N)c2C1=O
InChIInChI=1S/C13H15BrN2O/c1-7(8-2-3-8)16-6-9-4-10(14)5-11(15)12(9)13(16)17/h4-5,7-8H,2-3,6,15H2,1H3
InChIKeyNHMNBSCOJYRIGJ-UHFFFAOYSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.79
H-Bond Donors ≤ 51
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-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one?
The IUPAC name of 7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one (CID 155124969) is 7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one is CC(C1CC1)N1Cc2cc(Br)cc(N)c2C1=O.
What is the InChIKey of 7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one?
The InChIKey is NHMNBSCOJYRIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-7(8-2-3-8)16-6-9-4-10(14)5-11(15)12(9)13(16)17/h4-5,7-8H,2-3,6,15H2,1H3.
What are the key properties of 7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one?
7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one has a molecular weight of 295.18 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-bromo-2-(1-cyclopropylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155124969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).