2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C9H10N4O2 — CID 5200252

IUPAC2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)C2(C#N)CC12C#N
InChIInChI=1S/C9H10N4O2/c1-14-9(15-2)8(5-11)3-7(8,4-10)6(12)13-9/h3H2,1-2H3,(H2,12,13)
InChIKeyYHQSVMSNPBJQMT-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.27
Rot. Bonds2

About 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 5200252) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID5200252
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)C2(C#N)CC12C#N
InChIInChI=1S/C9H10N4O2/c1-14-9(15-2)8(5-11)3-7(8,4-10)6(12)13-9/h3H2,1-2H3,(H2,12,13)
InChIKeyYHQSVMSNPBJQMT-UHFFFAOYSA-N
XLogP-0.27
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.27
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 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 5200252) is 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)N=C(N)C2(C#N)CC12C#N.
What is the InChIKey of 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is YHQSVMSNPBJQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-14-9(15-2)8(5-11)3-7(8,4-10)6(12)13-9/h3H2,1-2H3,(H2,12,13).
What are the key properties of 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 206.20 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 5200252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).