2-(4-amino-2-cyanophenoxy)acetate

C9H7N2O3- — CID 23062559

IUPAC2-(4-amino-2-cyanophenoxy)acetate
SMILESN#Cc1cc(N)ccc1OCC(=O)[O-]
InChIInChI=1S/C9H8N2O3/c10-4-6-3-7(11)1-2-8(6)14-5-9(12)13/h1-3H,5,11H2,(H,12,13)/p-1
InChIKeyVNDKLCBXYGGDGU-UHFFFAOYSA-M
MW191.17 g/mol
LogP-0.73
Rot. Bonds3

About 2-(4-amino-2-cyanophenoxy)acetate

2-(4-amino-2-cyanophenoxy)acetate (PubChem CID 23062559) has the molecular formula C9H7N2O3- and a molecular weight of 191.17 g/mol. Its IUPAC name is 2-(4-amino-2-cyanophenoxy)acetate.

Molecular Properties

Compound Name2-(4-amino-2-cyanophenoxy)acetate
PubChem CID23062559
Molecular FormulaC9H7N2O3-
Molecular Weight191.17 g/mol
Exact Mass191.05
IUPAC Name2-(4-amino-2-cyanophenoxy)acetate
SMILESN#Cc1cc(N)ccc1OCC(=O)[O-]
InChIInChI=1S/C9H8N2O3/c10-4-6-3-7(11)1-2-8(6)14-5-9(12)13/h1-3H,5,11H2,(H,12,13)/p-1
InChIKeyVNDKLCBXYGGDGU-UHFFFAOYSA-M
XLogP-0.73
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-cyanophenoxy)-N-propylacetamide
CID 61268284
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
5-amino-2-[(4-iodophenyl)methoxy]benzonitrile
CID 65499926
3-(4-amino-2-cyanophenoxy)-N-ethylpropanamide
CID 55061966
2-(2-cyano-4-hydroxyphenoxy)acetamide
CID 130019373
(4-amino-2-cyanophenyl) ethaneperoxoate
CID 87651236
3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 62623218
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-cyanophenoxy)acetate?
The IUPAC name of 2-(4-amino-2-cyanophenoxy)acetate (CID 23062559) is 2-(4-amino-2-cyanophenoxy)acetate.
What is the SMILES notation for 2-(4-amino-2-cyanophenoxy)acetate?
The canonical SMILES for 2-(4-amino-2-cyanophenoxy)acetate is N#Cc1cc(N)ccc1OCC(=O)[O-].
What is the InChIKey of 2-(4-amino-2-cyanophenoxy)acetate?
The InChIKey is VNDKLCBXYGGDGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O3/c10-4-6-3-7(11)1-2-8(6)14-5-9(12)13/h1-3H,5,11H2,(H,12,13)/p-1.
What are the key properties of 2-(4-amino-2-cyanophenoxy)acetate?
2-(4-amino-2-cyanophenoxy)acetate has a molecular weight of 191.17 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-cyanophenoxy)acetate is sourced from PubChem (CID 23062559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).