6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile

C19H21BrN3O4+ — CID 123378282

IUPAC6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile
SMILESCC1C(=O)[N+]2(C)C(CC(C)(C#N)C2c2c(Br)ccc3c2OCO3)C(=O)N1C
InChIInChI=1S/C19H21BrN3O4/c1-10-18(25)23(4)12(17(24)22(10)3)7-19(2,8-21)16(23)14-11(20)5-6-13-15(14)27-9-26-13/h5-6,10,12,16H,7,9H2,1-4H3/q+1
InChIKeyBODQTQSPJQIGDB-UHFFFAOYSA-N
MW435.30 g/mol
LogP2.35
Rot. Bonds1

About 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile

6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile (PubChem CID 123378282) has the molecular formula C19H21BrN3O4+ and a molecular weight of 435.30 g/mol. Its IUPAC name is 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile.

Molecular Properties

Compound Name6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile
PubChem CID123378282
Molecular FormulaC19H21BrN3O4+
Molecular Weight435.30 g/mol
Exact Mass434.07
IUPAC Name6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile
SMILESCC1C(=O)[N+]2(C)C(CC(C)(C#N)C2c2c(Br)ccc3c2OCO3)C(=O)N1C
InChIInChI=1S/C19H21BrN3O4/c1-10-18(25)23(4)12(17(24)22(10)3)7-19(2,8-21)16(23)14-11(20)5-6-13-15(14)27-9-26-13/h5-6,10,12,16H,7,9H2,1-4H3/q+1
InChIKeyBODQTQSPJQIGDB-UHFFFAOYSA-N
XLogP2.35
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile?
The IUPAC name of 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile (CID 123378282) is 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile.
What is the SMILES notation for 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile?
The canonical SMILES for 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile is CC1C(=O)[N+]2(C)C(CC(C)(C#N)C2c2c(Br)ccc3c2OCO3)C(=O)N1C.
What is the InChIKey of 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile?
The InChIKey is BODQTQSPJQIGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN3O4/c1-10-18(25)23(4)12(17(24)22(10)3)7-19(2,8-21)16(23)14-11(20)5-6-13-15(14)27-9-26-13/h5-6,10,12,16H,7,9H2,1-4H3/q+1.
What are the key properties of 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile?
6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile has a molecular weight of 435.30 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-1,3-benzodioxol-4-yl)-2,3,5,7-tetramethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-7-carbonitrile is sourced from PubChem (CID 123378282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).