(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C17H16BrN4O2+ — CID 8609697

IUPAC(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESC[C@@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)[C@](C)(c4ccc(Br)cc4)[C@@]23C#N)O1
InChIInChI=1S/C17H15BrN4O2/c1-10-7-23-17(24-10)16(9-20)14(2,11-3-5-12(18)6-4-11)15(16,8-19)13(21)22-17/h3-6,10H,7H2,1-2H3,(H2,21,22)/p+1/t10-,14+,15+,16-,17-/m1/s1
InChIKeyYNZVDFYNIHDWGA-GFVQHMJJSA-O
MW388.25 g/mol
LogP0.28
Rot. Bonds1

About (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8609697) has the molecular formula C17H16BrN4O2+ and a molecular weight of 388.25 g/mol. Its IUPAC name is (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8609697
Molecular FormulaC17H16BrN4O2+
Molecular Weight388.25 g/mol
Exact Mass387.05
IUPAC Name(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESC[C@@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)[C@](C)(c4ccc(Br)cc4)[C@@]23C#N)O1
InChIInChI=1S/C17H15BrN4O2/c1-10-7-23-17(24-10)16(9-20)14(2,11-3-5-12(18)6-4-11)15(16,8-19)13(21)22-17/h3-6,10H,7H2,1-2H3,(H2,21,22)/p+1/t10-,14+,15+,16-,17-/m1/s1
InChIKeyYNZVDFYNIHDWGA-GFVQHMJJSA-O
XLogP0.28
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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Related Compounds

(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609867
(1'S,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608481
(1'S,2R,4S,5'R,6'R)-2'-amino-6'-ethyl-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609828
(1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609542
(1'S,2R,4R,5'R)-2'-amino-6',6'-dibenzyl-4-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609513
(1'S,5'R,6'S)-2'-amino-6'-(4-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608495
(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609451
CID 8609975
CID 8609975
(1S,5R,6S)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610367
(1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610372
CID 8609946
CID 8609946
(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-chlorophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609648

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8609697) is (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is C[C@@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)[C@](C)(c4ccc(Br)cc4)[C@@]23C#N)O1.
What is the InChIKey of (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is YNZVDFYNIHDWGA-GFVQHMJJSA-O. The full InChI is InChI=1S/C17H15BrN4O2/c1-10-7-23-17(24-10)16(9-20)14(2,11-3-5-12(18)6-4-11)15(16,8-19)13(21)22-17/h3-6,10H,7H2,1-2H3,(H2,21,22)/p+1/t10-,14+,15+,16-,17-/m1/s1.
What are the key properties of (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 388.25 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8609697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).