4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione

C15H9BrN2O3 — CID 2368018

IUPAC4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)c1cccc(Br)c1)C2=O
InChIInChI=1S/C15H9BrN2O3/c16-9-4-1-3-8(7-9)13(19)18-14(20)10-5-2-6-11(17)12(10)15(18)21/h1-7H,17H2
InChIKeyFBMZNFQJZWTJTL-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.47
Rot. Bonds1

About 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione

4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione (PubChem CID 2368018) has the molecular formula C15H9BrN2O3 and a molecular weight of 345.15 g/mol. Its IUPAC name is 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione
PubChem CID2368018
Molecular FormulaC15H9BrN2O3
Molecular Weight345.15 g/mol
Exact Mass343.98
IUPAC Name4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)c1cccc(Br)c1)C2=O
InChIInChI=1S/C15H9BrN2O3/c16-9-4-1-3-8(7-9)13(19)18-14(20)10-5-2-6-11(17)12(10)15(18)21/h1-7H,17H2
InChIKeyFBMZNFQJZWTJTL-UHFFFAOYSA-N
XLogP2.47
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.47
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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Related Compounds

4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993073
phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate
CID 60630262
2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 176734553
4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione
CID 61178517
4-amino-2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)isoindole-1,3-dione
CID 2119478
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696
4-amino-2-(5-amino-2-hydroxyphenyl)isoindole-1,3-dione
CID 139787348
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
3-bromobenzoic acid;ethane
CID 143530590
[3-(bromomethyl)azetidin-1-yl]-(3-bromophenyl)methanone
CID 130531463

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione (CID 2368018) is 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C(=O)c1cccc(Br)c1)C2=O.
What is the InChIKey of 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione?
The InChIKey is FBMZNFQJZWTJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O3/c16-9-4-1-3-8(7-9)13(19)18-14(20)10-5-2-6-11(17)12(10)15(18)21/h1-7H,17H2.
What are the key properties of 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione?
4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione has a molecular weight of 345.15 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione is sourced from PubChem (CID 2368018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).