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

C11H14N4O2 — CID 916983

IUPAC(1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@]2(C#N)C(C)(C)[C@]12C#N
InChIInChI=1S/C11H14N4O2/c1-8(2)9(5-12)7(14)15-11(16-3,17-4)10(8,9)6-13/h1-4H3,(H2,14,15)/t9-,10+/m1/s1
InChIKeyGHVCTOIZOUUPHK-ZJUUUORDSA-N
MW234.26 g/mol
LogP0.36
Rot. Bonds2

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

(1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 916983) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is (1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID916983
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name(1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@]2(C#N)C(C)(C)[C@]12C#N
InChIInChI=1S/C11H14N4O2/c1-8(2)9(5-12)7(14)15-11(16-3,17-4)10(8,9)6-13/h1-4H3,(H2,14,15)/t9-,10+/m1/s1
InChIKeyGHVCTOIZOUUPHK-ZJUUUORDSA-N
XLogP0.36
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 916983) is (1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)N=C(N)[C@]2(C#N)C(C)(C)[C@]12C#N.
What is the InChIKey of (1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is GHVCTOIZOUUPHK-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-8(2)9(5-12)7(14)15-11(16-3,17-4)10(8,9)6-13/h1-4H3,(H2,14,15)/t9-,10+/m1/s1.
What are the key properties of (1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 234.26 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-amino-4,4-dimethoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 916983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).