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

C18H20BrN4O2+ — CID 8610372

IUPAC(1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@](C)(c3ccc(Br)cc3)[C@@]12C#N
InChIInChI=1S/C18H19BrN4O2/c1-4-24-18(25-5-2)17(11-21)15(3,12-6-8-13(19)9-7-12)16(17,10-20)14(22)23-18/h6-9H,4-5H2,1-3H3,(H2,22,23)/p+1/t15-,16+,17-/m1/s1
InChIKeyAZLLPRLQFDGLAR-IXDOHACOSA-O
MW404.29 g/mol
LogP0.92
Rot. Bonds5

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

(1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8610372) has the molecular formula C18H20BrN4O2+ and a molecular weight of 404.29 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8610372
Molecular FormulaC18H20BrN4O2+
Molecular Weight404.29 g/mol
Exact Mass403.08
IUPAC Name(1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@](C)(c3ccc(Br)cc3)[C@@]12C#N
InChIInChI=1S/C18H19BrN4O2/c1-4-24-18(25-5-2)17(11-21)15(3,12-6-8-13(19)9-7-12)16(17,10-20)14(22)23-18/h6-9H,4-5H2,1-3H3,(H2,22,23)/p+1/t15-,16+,17-/m1/s1
InChIKeyAZLLPRLQFDGLAR-IXDOHACOSA-O
XLogP0.92
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(1S,5R,6S)-2-amino-6-(3,4-dimethoxyphenyl)-4,4-dimethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608927
(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
(1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8609006
(1'S,5'R,6'R)-2'-amino-6'-(4-bromophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608488
(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,5'R,6'S)-2'-amino-6'-(4-methoxyphenyl)-6'-methylspiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607902
(1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608878
(1S,5R,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127434
1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 82382874
5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile
CID 56935147

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (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) is (1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@](C)(c3ccc(Br)cc3)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is AZLLPRLQFDGLAR-IXDOHACOSA-O. The full InChI is InChI=1S/C18H19BrN4O2/c1-4-24-18(25-5-2)17(11-21)15(3,12-6-8-13(19)9-7-12)16(17,10-20)14(22)23-18/h6-9H,4-5H2,1-3H3,(H2,22,23)/p+1/t15-,16+,17-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 404.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8610372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).