4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione

C15H11BrN2O3 — CID 63046235

IUPAC4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(Cc1ccc(O)c(Br)c1)C2=O
InChIInChI=1S/C15H11BrN2O3/c16-10-6-8(4-5-12(10)19)7-18-14(20)9-2-1-3-11(17)13(9)15(18)21/h1-6,19H,7,17H2
InChIKeyOAQSIADYCQLQDR-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.53
Rot. Bonds2

About 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione

4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 63046235) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione
PubChem CID63046235
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(Cc1ccc(O)c(Br)c1)C2=O
InChIInChI=1S/C15H11BrN2O3/c16-10-6-8(4-5-12(10)19)7-18-14(20)9-2-1-3-11(17)13(9)15(18)21/h1-6,19H,7,17H2
InChIKeyOAQSIADYCQLQDR-UHFFFAOYSA-N
XLogP2.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.53
H-Bond Donors ≤ 52
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 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione (CID 63046235) is 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione is Nc1cccc2c1C(=O)N(Cc1ccc(O)c(Br)c1)C2=O.
What is the InChIKey of 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is OAQSIADYCQLQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-10-6-8(4-5-12(10)19)7-18-14(20)9-2-1-3-11(17)13(9)15(18)21/h1-6,19H,7,17H2.
What are the key properties of 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione?
4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 347.17 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 63046235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).