6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C9H10N2O3 — CID 90285471

IUPAC6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESN#CCC(=O)C1C2CN(C(=O)O)CC21
InChIInChI=1S/C9H10N2O3/c10-2-1-7(12)8-5-3-11(9(13)14)4-6(5)8/h5-6,8H,1,3-4H2,(H,13,14)
InChIKeyPEGYCLQHEDYVDX-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.32
Rot. Bonds2

About 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 90285471) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID90285471
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESN#CCC(=O)C1C2CN(C(=O)O)CC21
InChIInChI=1S/C9H10N2O3/c10-2-1-7(12)8-5-3-11(9(13)14)4-6(5)8/h5-6,8H,1,3-4H2,(H,13,14)
InChIKeyPEGYCLQHEDYVDX-UHFFFAOYSA-N
XLogP0.32
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 90285471) is 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is N#CCC(=O)C1C2CN(C(=O)O)CC21.
What is the InChIKey of 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is PEGYCLQHEDYVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-2-1-7(12)8-5-3-11(9(13)14)4-6(5)8/h5-6,8H,1,3-4H2,(H,13,14).
What are the key properties of 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 90285471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).