6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione

C20H14BrNO3 — CID 175160869

IUPAC6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccc(CO)cc1
InChIInChI=1S/C20H14BrNO3/c21-17-9-8-16-18-14(17)2-1-3-15(18)19(24)22(20(16)25)10-12-4-6-13(11-23)7-5-12/h1-9,23H,10-11H2
InChIKeyGKPQHTYQLHPOPB-UHFFFAOYSA-N
MW396.24 g/mol
LogP3.89
Rot. Bonds3

About 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 175160869) has the molecular formula C20H14BrNO3 and a molecular weight of 396.24 g/mol. Its IUPAC name is 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID175160869
Molecular FormulaC20H14BrNO3
Molecular Weight396.24 g/mol
Exact Mass395.02
IUPAC Name6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccc(CO)cc1
InChIInChI=1S/C20H14BrNO3/c21-17-9-8-16-18-14(17)2-1-3-15(18)19(24)22(20(16)25)10-12-4-6-13(11-23)7-5-12/h1-9,23H,10-11H2
InChIKeyGKPQHTYQLHPOPB-UHFFFAOYSA-N
XLogP3.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[[6-(hydroxymethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzamide
CID 166501803
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
CID 146591578
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione
CID 15872212
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867
2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione
CID 2826542
8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine
CID 167611366
tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate
CID 90179814

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione (CID 175160869) is 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccc(CO)cc1.
What is the InChIKey of 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is GKPQHTYQLHPOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO3/c21-17-9-8-16-18-14(17)2-1-3-15(18)19(24)22(20(16)25)10-12-4-6-13(11-23)7-5-12/h1-9,23H,10-11H2.
What are the key properties of 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione?
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 396.24 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 175160869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).