1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide

C18H16BrN2O3- — CID 21203724

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide
SMILES[Br-].[H]/N=C1\c2ccccc2CN1CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O3.BrH/c19-18-14-4-2-1-3-13(14)10-20(18)11-15(21)12-5-6-16-17(9-12)23-8-7-22-16;/h1-6,9,19H,7-8,10-11H2;1H/p-1/b19-18+;
InChIKeySNCXFCJAHFEEEU-LTRPLHCISA-M
MW388.24 g/mol
LogP-0.51
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide (PubChem CID 21203724) has the molecular formula C18H16BrN2O3- and a molecular weight of 388.24 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide
PubChem CID21203724
Molecular FormulaC18H16BrN2O3-
Molecular Weight388.24 g/mol
Exact Mass387.03
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide
SMILES[Br-].[H]/N=C1\c2ccccc2CN1CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O3.BrH/c19-18-14-4-2-1-3-13(14)10-20(18)11-15(21)12-5-6-16-17(9-12)23-8-7-22-16;/h1-6,9,19H,7-8,10-11H2;1H/p-1/b19-18+;
InChIKeySNCXFCJAHFEEEU-LTRPLHCISA-M
XLogP-0.51
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077962
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
CID 3553494
1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone
CID 52919590
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 6603016
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-2,3-dihydroquinolin-4-one
CID 155282498
6-(2-chlorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one
CID 51043642
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804354
1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
CID 172710530
2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67137059
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2540215

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide (CID 21203724) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide is [Br-].[H]/N=C1\c2ccccc2CN1CC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide?
The InChIKey is SNCXFCJAHFEEEU-LTRPLHCISA-M. The full InChI is InChI=1S/C18H16N2O3.BrH/c19-18-14-4-2-1-3-13(14)10-20(18)11-15(21)12-5-6-16-17(9-12)23-8-7-22-16;/h1-6,9,19H,7-8,10-11H2;1H/p-1/b19-18+;.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide has a molecular weight of 388.24 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide is sourced from PubChem (CID 21203724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).