2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile

C21H12BrN5O3 — CID 168609656

IUPAC2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Br)c2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C21H12BrN5O3/c22-17-5-14(26-18(8-25)13(6-23)7-24)4-15-16(17)10-27(21(15)28)9-12-1-2-19-20(3-12)30-11-29-19/h1-5,26H,9-11H2
InChIKeyNSBWLRJMTSPSIB-UHFFFAOYSA-N
MW462.26 g/mol
LogP3.57
Rot. Bonds4

About 2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile

2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609656) has the molecular formula C21H12BrN5O3 and a molecular weight of 462.26 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile
PubChem CID168609656
Molecular FormulaC21H12BrN5O3
Molecular Weight462.26 g/mol
Exact Mass461.01
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Br)c2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C21H12BrN5O3/c22-17-5-14(26-18(8-25)13(6-23)7-24)4-15-16(17)10-27(21(15)28)9-12-1-2-19-20(3-12)30-11-29-19/h1-5,26H,9-11H2
InChIKeyNSBWLRJMTSPSIB-UHFFFAOYSA-N
XLogP3.57
TPSA122.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine
CID 168604887
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide
CID 174972570
(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108818911
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253
7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one
CID 11849968
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one
CID 97127583
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile (CID 168609656) is 2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(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]amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is NSBWLRJMTSPSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN5O3/c22-17-5-14(26-18(8-25)13(6-23)7-24)4-15-16(17)10-27(21(15)28)9-12-1-2-19-20(3-12)30-11-29-19/h1-5,26H,9-11H2.
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
2-[[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 462.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).