5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione

C14H7BrCl2N2O2 — CID 106674780

IUPAC5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1Cc1cnc(Cl)cc1Cl
InChIInChI=1S/C14H7BrCl2N2O2/c15-8-1-2-9-10(3-8)14(21)19(13(9)20)6-7-5-18-12(17)4-11(7)16/h1-5H,6H2
InChIKeyARUDUIZABGHAGE-UHFFFAOYSA-N
MW386.03 g/mol
LogP3.95
Rot. Bonds2

About 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione

5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione (PubChem CID 106674780) has the molecular formula C14H7BrCl2N2O2 and a molecular weight of 386.03 g/mol. Its IUPAC name is 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione
PubChem CID106674780
Molecular FormulaC14H7BrCl2N2O2
Molecular Weight386.03 g/mol
Exact Mass383.91
IUPAC Name5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1Cc1cnc(Cl)cc1Cl
InChIInChI=1S/C14H7BrCl2N2O2/c15-8-1-2-9-10(3-8)14(21)19(13(9)20)6-7-5-18-12(17)4-11(7)16/h1-5H,6H2
InChIKeyARUDUIZABGHAGE-UHFFFAOYSA-N
XLogP3.95
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.03
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
CID 79689854
2-[(4-amino-2-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674615
3,5-dibromo-1-[(4,6-dichloro-3-pyridinyl)methyl]pyridin-2-one
CID 116519291
2-[(3-amino-2-fluorophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 107347785
2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 151131845
2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674540
2-[(4,6-dichloro-3-pyridinyl)methyl]pyridazin-3-one
CID 116519203
3-[(4,6-dichloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione
CID 116519133
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-[(2,4-dichloropyrimidin-5-yl)methyl]isoindole-1,3-dione
CID 118626942
5-bromo-2-(3-chloro-2-hydroxypropyl)isoindole-1,3-dione
CID 106674733

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione (CID 106674780) is 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1Cc1cnc(Cl)cc1Cl.
What is the InChIKey of 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione?
The InChIKey is ARUDUIZABGHAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl2N2O2/c15-8-1-2-9-10(3-8)14(21)19(13(9)20)6-7-5-18-12(17)4-11(7)16/h1-5H,6H2.
What are the key properties of 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione?
5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione has a molecular weight of 386.03 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 106674780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).