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

C17H16ClN4O2+ — CID 8608554

IUPAC(1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC[C@@]1(c2cccc(Cl)c2)[C@]2(C#N)C(N)=[NH+]C3(OCCO3)[C@@]21C#N
InChIInChI=1S/C17H15ClN4O2/c1-2-14(11-4-3-5-12(18)8-11)15(9-19)13(21)22-17(16(14,15)10-20)23-6-7-24-17/h3-5,8H,2,6-7H2,1H3,(H2,21,22)/p+1/t14-,15+,16-/m1/s1
InChIKeyWZWLLUXCFMRPCR-OWCLPIDISA-O
MW343.79 g/mol
LogP0.17
Rot. Bonds2

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

(1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8608554) has the molecular formula C17H16ClN4O2+ and a molecular weight of 343.79 g/mol. Its IUPAC name is (1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8608554
Molecular FormulaC17H16ClN4O2+
Molecular Weight343.79 g/mol
Exact Mass343.10
IUPAC Name(1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC[C@@]1(c2cccc(Cl)c2)[C@]2(C#N)C(N)=[NH+]C3(OCCO3)[C@@]21C#N
InChIInChI=1S/C17H15ClN4O2/c1-2-14(11-4-3-5-12(18)8-11)15(9-19)13(21)22-17(16(14,15)10-20)23-6-7-24-17/h3-5,8H,2,6-7H2,1H3,(H2,21,22)/p+1/t14-,15+,16-/m1/s1
InChIKeyWZWLLUXCFMRPCR-OWCLPIDISA-O
XLogP0.17
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610434
(1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8609029
(1S,5R,6S)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610358
(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,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,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,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
3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile
CID 8610664
5-(3-chlorophenyl)-5-ethyl-1,4-dihydroimidazol-2-amine
CID 79510115
(2S)-2-(3-chlorophenyl)-3,3,4-trimethylmorpholin-2-ol
CID 67470964
1-chloro-3-(1,2-diethylcyclobutyl)benzene
CID 90203706
2-(3-chlorophenyl)-2-ethylpiperidine
CID 115058675

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8608554) is (1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CC[C@@]1(c2cccc(Cl)c2)[C@]2(C#N)C(N)=[NH+]C3(OCCO3)[C@@]21C#N.
What is the InChIKey of (1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is WZWLLUXCFMRPCR-OWCLPIDISA-O. The full InChI is InChI=1S/C17H15ClN4O2/c1-2-14(11-4-3-5-12(18)8-11)15(9-19)13(21)22-17(16(14,15)10-20)23-6-7-24-17/h3-5,8H,2,6-7H2,1H3,(H2,21,22)/p+1/t14-,15+,16-/m1/s1.
What are the key properties of (1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 343.79 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8608554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).