2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

C8H6N4O — CID 154735670

IUPAC2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILES[H]/N=C1\NC(=O)C2(C#N)C(C)C12C#N
InChIInChI=1S/C8H6N4O/c1-4-7(2-9)5(11)12-6(13)8(4,7)3-10/h4H,1H3,(H2,11,12,13)
InChIKeyXWOPFTBMDBZBGZ-UHFFFAOYSA-N
MW174.16 g/mol
LogP-0.24
Rot. Bonds

About 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 154735670) has the molecular formula C8H6N4O and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID154735670
Molecular FormulaC8H6N4O
Molecular Weight174.16 g/mol
Exact Mass174.05
IUPAC Name2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILES[H]/N=C1\NC(=O)C2(C#N)C(C)C12C#N
InChIInChI=1S/C8H6N4O/c1-4-7(2-9)5(11)12-6(13)8(4,7)3-10/h4H,1H3,(H2,11,12,13)
InChIKeyXWOPFTBMDBZBGZ-UHFFFAOYSA-N
XLogP-0.24
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 154735670) is 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is [H]/N=C1\NC(=O)C2(C#N)C(C)C12C#N.
What is the InChIKey of 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is XWOPFTBMDBZBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O/c1-4-7(2-9)5(11)12-6(13)8(4,7)3-10/h4H,1H3,(H2,11,12,13).
What are the key properties of 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile has a molecular weight of 174.16 g/mol, XLogP of -0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 154735670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).