2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione

C23H19BrN2O3 — CID 11576025

IUPAC2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NCC4CCCO4)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C23H19BrN2O3/c24-14-4-1-5-15(12-14)26-22(27)18-8-2-7-17-20(25-13-16-6-3-11-29-16)10-9-19(21(17)18)23(26)28/h1-2,4-5,7-10,12,16,25H,3,6,11,13H2
InChIKeyJHVDJFAMMYJNHA-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.99
Rot. Bonds4

About 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione

2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 11576025) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
PubChem CID11576025
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NCC4CCCO4)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C23H19BrN2O3/c24-14-4-1-5-15(12-14)26-22(27)18-8-2-7-17-20(25-13-16-6-3-11-29-16)10-9-19(21(17)18)23(26)28/h1-2,4-5,7-10,12,16,25H,3,6,11,13H2
InChIKeyJHVDJFAMMYJNHA-UHFFFAOYSA-N
XLogP4.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
CID 11655478
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 41340050
4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17362708
2-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]isoindole-1,3-dione
CID 41444589
1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
CID 3566422
3-chloro-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylpyrrole-2,5-dione
CID 699001
(3S)-1-(3-bromophenyl)-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 51935285
3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1365831
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17362707
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione (CID 11576025) is 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(NCC4CCCO4)ccc(c23)C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JHVDJFAMMYJNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c24-14-4-1-5-15(12-14)26-22(27)18-8-2-7-17-20(25-13-16-6-3-11-29-16)10-9-19(21(17)18)23(26)28/h1-2,4-5,7-10,12,16,25H,3,6,11,13H2.
What are the key properties of 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione?
2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 451.32 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 11576025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).