5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione

C14H10BrN3O2 — CID 79730230

IUPAC5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccc(N)cc3C2=O)ncc1Br
InChIInChI=1S/C14H10BrN3O2/c1-7-4-12(17-6-11(7)15)18-13(19)9-3-2-8(16)5-10(9)14(18)20/h2-6H,16H2,1H3
InChIKeyHIAZWKYDLAYCGF-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.54
Rot. Bonds1

About 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione

5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione (PubChem CID 79730230) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione
PubChem CID79730230
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccc(N)cc3C2=O)ncc1Br
InChIInChI=1S/C14H10BrN3O2/c1-7-4-12(17-6-11(7)15)18-13(19)9-3-2-8(16)5-10(9)14(18)20/h2-6H,16H2,1H3
InChIKeyHIAZWKYDLAYCGF-UHFFFAOYSA-N
XLogP2.54
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione (CID 79730230) is 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione is Cc1cc(N2C(=O)c3ccc(N)cc3C2=O)ncc1Br.
What is the InChIKey of 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione?
The InChIKey is HIAZWKYDLAYCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-7-4-12(17-6-11(7)15)18-13(19)9-3-2-8(16)5-10(9)14(18)20/h2-6H,16H2,1H3.
What are the key properties of 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione?
5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione has a molecular weight of 332.16 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione is sourced from PubChem (CID 79730230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).