(5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione

C20H15Br2N3O3 — CID 162210312

IUPAC(5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(Br)cn1.OCc1ccc(Br)cn1
InChIInChI=1S/C14H9BrN2O2.C6H6BrNO/c15-9-5-6-10(16-7-9)8-17-13(18)11-3-1-2-4-12(11)14(17)19;7-5-1-2-6(4-9)8-3-5/h1-7H,8H2;1-3,9H,4H2
InChIKeyZSTJELRKACWQFA-UHFFFAOYSA-N
MW505.17 g/mol
LogP3.98
Rot. Bonds3

About (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione

(5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione (PubChem CID 162210312) has the molecular formula C20H15Br2N3O3 and a molecular weight of 505.17 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione
PubChem CID162210312
Molecular FormulaC20H15Br2N3O3
Molecular Weight505.17 g/mol
Exact Mass502.95
IUPAC Name(5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(Br)cn1.OCc1ccc(Br)cn1
InChIInChI=1S/C14H9BrN2O2.C6H6BrNO/c15-9-5-6-10(16-7-9)8-17-13(18)11-3-1-2-4-12(11)14(17)19;7-5-1-2-6(4-9)8-3-5/h1-7H,8H2;1-3,9H,4H2
InChIKeyZSTJELRKACWQFA-UHFFFAOYSA-N
XLogP3.98
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-benzyl-2-[2-(hydroxymethyl)pyrrol-1-yl]-2-oxo-ethyl]isoindoline-1,3-dione
CID 473077
2-(Pyridin-2-ylmethoxy)-isoindole-1.3-dione
CID 12213945
2-{[6-(Hydroxymethyl)pyridin-2-yl]methyl}-1H-isoindole-1,3(2H)-dione
CID 58784002
2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 139563717
6-Bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145283116
(3R)-7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270171
7-Bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270423
2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione
CID 155390354
2-[2-[2-[(4-Fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione
CID 155390355
2-[2-[2-[(4-Fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione
CID 155391526
7-Bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 175099125
6-[(4-bromo-2,6-difluorophenyl)methyl]-7-hydroxy-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615664

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione?
The IUPAC name of (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione (CID 162210312) is (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione?
The canonical SMILES for (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(Br)cn1.OCc1ccc(Br)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione?
The InChIKey is ZSTJELRKACWQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O2.C6H6BrNO/c15-9-5-6-10(16-7-9)8-17-13(18)11-3-1-2-4-12(11)14(17)19;7-5-1-2-6(4-9)8-3-5/h1-7H,8H2;1-3,9H,4H2.
What are the key properties of (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione?
(5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione has a molecular weight of 505.17 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)methanol;2-[(5-bromo-2-pyridinyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 162210312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).