2-[3-(cyanoamino)phenoxy]acetic acid

C9H8N2O3 — CID 164649245

IUPAC2-[3-(cyanoamino)phenoxy]acetic acid
SMILESN#CNc1cccc(OCC(=O)O)c1
InChIInChI=1S/C9H8N2O3/c10-6-11-7-2-1-3-8(4-7)14-5-9(12)13/h1-4,11H,5H2,(H,12,13)
InChIKeyVAAXOGJIWCSXEO-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.04
Rot. Bonds4

About 2-[3-(cyanoamino)phenoxy]acetic acid

2-[3-(cyanoamino)phenoxy]acetic acid (PubChem CID 164649245) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-[3-(cyanoamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(cyanoamino)phenoxy]acetic acid
PubChem CID164649245
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-[3-(cyanoamino)phenoxy]acetic acid
SMILESN#CNc1cccc(OCC(=O)O)c1
InChIInChI=1S/C9H8N2O3/c10-6-11-7-2-1-3-8(4-7)14-5-9(12)13/h1-4,11H,5H2,(H,12,13)
InChIKeyVAAXOGJIWCSXEO-UHFFFAOYSA-N
XLogP1.04
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze 2-[3-(cyanoamino)phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[(4-cyanooxane-4-carbonyl)amino]phenoxy]acetic acid
CID 119224839
(3-hexoxyphenyl)cyanamide
CID 54806628
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
trans-(1R,3R)-3-[[3-(carboxymethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390965
2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194487
2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid
CID 62678206
2-[3-[(4-fluorophenyl)carbamoyl]phenoxy]acetic acid
CID 28762936
2-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]acetic acid
CID 61058593
2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
CID 79023142
2-[3-[(3-aminobenzoyl)amino]phenoxy]acetic acid
CID 63772021

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanoamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-(cyanoamino)phenoxy]acetic acid (CID 164649245) is 2-[3-(cyanoamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(cyanoamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(cyanoamino)phenoxy]acetic acid is N#CNc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(cyanoamino)phenoxy]acetic acid?
The InChIKey is VAAXOGJIWCSXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-6-11-7-2-1-3-8(4-7)14-5-9(12)13/h1-4,11H,5H2,(H,12,13).
What are the key properties of 2-[3-(cyanoamino)phenoxy]acetic acid?
2-[3-(cyanoamino)phenoxy]acetic acid has a molecular weight of 192.17 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanoamino)phenoxy]acetic acid is sourced from PubChem (CID 164649245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).