3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid

C10H9IN2O3 — CID 63950297

IUPAC3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
SMILESN#Cc1cc(N)c(OCCC(=O)O)c(I)c1
InChIInChI=1S/C10H9IN2O3/c11-7-3-6(5-12)4-8(13)10(7)16-2-1-9(14)15/h3-4H,1-2,13H2,(H,14,15)
InChIKeyXZYFQQJIGVFMLW-UHFFFAOYSA-N
MW332.10 g/mol
LogP1.60
Rot. Bonds4

About 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid

3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid (PubChem CID 63950297) has the molecular formula C10H9IN2O3 and a molecular weight of 332.10 g/mol. Its IUPAC name is 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
PubChem CID63950297
Molecular FormulaC10H9IN2O3
Molecular Weight332.10 g/mol
Exact Mass331.97
IUPAC Name3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
SMILESN#Cc1cc(N)c(OCCC(=O)O)c(I)c1
InChIInChI=1S/C10H9IN2O3/c11-7-3-6(5-12)4-8(13)10(7)16-2-1-9(14)15/h3-4H,1-2,13H2,(H,14,15)
InChIKeyXZYFQQJIGVFMLW-UHFFFAOYSA-N
XLogP1.60
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile
CID 103408891
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
CID 104803947
3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
CID 106721677
3-amino-5-iodo-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177319
3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 102999353
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate
CID 83037606
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid
CID 147252154

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid?
The IUPAC name of 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid (CID 63950297) is 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid.
What is the SMILES notation for 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid?
The canonical SMILES for 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid is N#Cc1cc(N)c(OCCC(=O)O)c(I)c1.
What is the InChIKey of 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid?
The InChIKey is XZYFQQJIGVFMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O3/c11-7-3-6(5-12)4-8(13)10(7)16-2-1-9(14)15/h3-4H,1-2,13H2,(H,14,15).
What are the key properties of 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid?
3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid has a molecular weight of 332.10 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid is sourced from PubChem (CID 63950297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).