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

C15H14ClN4O2+ — CID 7319551

IUPAC(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@@]12C#N
InChIInChI=1S/C15H13ClN4O2/c1-21-15(22-2)14(8-18)11(9-4-3-5-10(16)6-9)13(14,7-17)12(19)20-15/h3-6,11H,1-2H3,(H2,19,20)/p+1/t11-,13-,14-/m1/s1
InChIKeyVOUJMRQCSXITDO-MRVWCRGKSA-O
MW317.76 g/mol
LogP-0.14
Rot. Bonds3

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

(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7319551) has the molecular formula C15H14ClN4O2+ and a molecular weight of 317.76 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7319551
Molecular FormulaC15H14ClN4O2+
Molecular Weight317.76 g/mol
Exact Mass317.08
IUPAC Name(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@@]12C#N
InChIInChI=1S/C15H13ClN4O2/c1-21-15(22-2)14(8-18)11(9-4-3-5-10(16)6-9)13(14,7-17)12(19)20-15/h3-6,11H,1-2H3,(H2,19,20)/p+1/t11-,13-,14-/m1/s1
InChIKeyVOUJMRQCSXITDO-MRVWCRGKSA-O
XLogP-0.14
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 5-0.14
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,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127470
(1R,5R,6S)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398723
(1S,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762
(1S,5R,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127434
methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate
CID 7127472
(1S,5R,6R)-2-amino-6-(2,5-dimethoxyphenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8020939
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982442
(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 23351887
2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3354288
(1'R,5'S,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26525013
(1'S,2R,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607390

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7319551) is (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is VOUJMRQCSXITDO-MRVWCRGKSA-O. The full InChI is InChI=1S/C15H13ClN4O2/c1-21-15(22-2)14(8-18)11(9-4-3-5-10(16)6-9)13(14,7-17)12(19)20-15/h3-6,11H,1-2H3,(H2,19,20)/p+1/t11-,13-,14-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 317.76 g/mol, XLogP of -0.14, 3 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-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7319551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).