2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine

C18H17BrN6O3 — CID 168604887

IUPAC2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cc(Br)c2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H17BrN6O3/c19-13-5-10(23-18(22)24-17(20)21)4-11-12(13)7-25(16(11)26)6-9-1-2-14-15(3-9)28-8-27-14/h1-5H,6-8H2,(H6,20,21,22,23,24)
InChIKeyJAALVJRRKWNCCO-UHFFFAOYSA-N
MW445.28 g/mol
LogP1.55
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine

2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine (PubChem CID 168604887) has the molecular formula C18H17BrN6O3 and a molecular weight of 445.28 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine
PubChem CID168604887
Molecular FormulaC18H17BrN6O3
Molecular Weight445.28 g/mol
Exact Mass444.05
IUPAC Name2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cc(Br)c2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H17BrN6O3/c19-13-5-10(23-18(22)24-17(20)21)4-11-12(13)7-25(16(11)26)6-9-1-2-14-15(3-9)28-8-27-14/h1-5H,6-8H2,(H6,20,21,22,23,24)
InChIKeyJAALVJRRKWNCCO-UHFFFAOYSA-N
XLogP1.55
TPSA141.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609656
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
CID 67372832
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one
CID 139827095
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine (CID 168604887) is 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1cc(Br)c2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine?
The InChIKey is JAALVJRRKWNCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O3/c19-13-5-10(23-18(22)24-17(20)21)4-11-12(13)7-25(16(11)26)6-9-1-2-14-15(3-9)28-8-27-14/h1-5H,6-8H2,(H6,20,21,22,23,24).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine?
2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine has a molecular weight of 445.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).