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

C10H12N4O2 — CID 98196765

IUPAC(1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@]2(C#N)[C@@H](C)[C@@]12C#N
InChIInChI=1S/C10H12N4O2/c1-6-8(4-11)7(13)14-10(15-2,16-3)9(6,8)5-12/h6H,1-3H3,(H2,13,14)/t6-,8+,9-/m1/s1
InChIKeyBEXXMHVSVBBLPR-BWVDBABLSA-N
MW220.23 g/mol
LogP-0.03
Rot. Bonds2

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

(1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 98196765) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is (1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID98196765
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name(1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@]2(C#N)[C@@H](C)[C@@]12C#N
InChIInChI=1S/C10H12N4O2/c1-6-8(4-11)7(13)14-10(15-2,16-3)9(6,8)5-12/h6H,1-3H3,(H2,13,14)/t6-,8+,9-/m1/s1
InChIKeyBEXXMHVSVBBLPR-BWVDBABLSA-N
XLogP-0.03
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.03
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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Related Compounds

(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608732
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431
(1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98400174
(1S,5R,6S)-2-amino-4,4-dimethoxy-6-pentyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608755
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-pentyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608749
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
2-amino-6-(3,5-dimethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3386829
(1R,5R,6S)-2-amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398727
2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359193
2-amino-6-(2-bromophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3356305
(1R,5R,6S)-2-amino-6-(2-bromophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98400094
(1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127479

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 98196765) is (1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)N=C(N)[C@]2(C#N)[C@@H](C)[C@@]12C#N.
What is the InChIKey of (1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is BEXXMHVSVBBLPR-BWVDBABLSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-6-8(4-11)7(13)14-10(15-2,16-3)9(6,8)5-12/h6H,1-3H3,(H2,13,14)/t6-,8+,9-/m1/s1.
What are the key properties of (1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 220.23 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 98196765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).