1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione

C12H10BrN3O3 — CID 172610755

IUPAC1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(Br)ccc3C2=O)C(=O)N1
InChIInChI=1S/C12H10BrN3O3/c13-8-1-2-9-7(5-8)6-16(11(9)18)15-4-3-10(17)14-12(15)19/h1-2,5H,3-4,6H2,(H,14,17,19)
InChIKeyNQGNDTKJYZOFAT-UHFFFAOYSA-N
MW324.13 g/mol
LogP1.26
Rot. Bonds1

About 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione

1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione (PubChem CID 172610755) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione
PubChem CID172610755
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(Br)ccc3C2=O)C(=O)N1
InChIInChI=1S/C12H10BrN3O3/c13-8-1-2-9-7(5-8)6-16(11(9)18)15-4-3-10(17)14-12(15)19/h1-2,5H,3-4,6H2,(H,14,17,19)
InChIKeyNQGNDTKJYZOFAT-UHFFFAOYSA-N
XLogP1.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611203
1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610918
1-[3-oxo-6-[[4-(N-phenylanilino)piperidin-1-yl]methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611039
1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611128
1-[6-[[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610943
1-[6-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611352
1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611100
1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611198
1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611221
1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610606
1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610954
1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610974

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione (CID 172610755) is 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione?
The InChIKey is NQGNDTKJYZOFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-8-1-2-9-7(5-8)6-16(11(9)18)15-4-3-10(17)14-12(15)19/h1-2,5H,3-4,6H2,(H,14,17,19).
What are the key properties of 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione?
1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione has a molecular weight of 324.13 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172610755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).