ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate

C11H12INO3 — CID 170005335

IUPACethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OCC)c1ccc(I)cc1O
InChIInChI=1S/C11H12INO3/c1-2-16-11(15)6-9(13)8-4-3-7(12)5-10(8)14/h3-5,13-14H,2,6H2,1H3/b13-9+
InChIKeyFFSFHMKTNQUCAW-UKTHLTGXSA-N
MW333.13 g/mol
LogP2.32
Rot. Bonds4

About ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate

ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate (PubChem CID 170005335) has the molecular formula C11H12INO3 and a molecular weight of 333.13 g/mol. Its IUPAC name is ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate
PubChem CID170005335
Molecular FormulaC11H12INO3
Molecular Weight333.13 g/mol
Exact Mass332.99
IUPAC Nameethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OCC)c1ccc(I)cc1O
InChIInChI=1S/C11H12INO3/c1-2-16-11(15)6-9(13)8-4-3-7(12)5-10(8)14/h3-5,13-14H,2,6H2,1H3/b13-9+
InChIKeyFFSFHMKTNQUCAW-UKTHLTGXSA-N
XLogP2.32
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate?
The IUPAC name of ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate (CID 170005335) is ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate.
What is the SMILES notation for ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate?
The canonical SMILES for ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate is [H]/N=C(\CC(=O)OCC)c1ccc(I)cc1O.
What is the InChIKey of ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate?
The InChIKey is FFSFHMKTNQUCAW-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H12INO3/c1-2-16-11(15)6-9(13)8-4-3-7(12)5-10(8)14/h3-5,13-14H,2,6H2,1H3/b13-9+.
What are the key properties of ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate?
ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate has a molecular weight of 333.13 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate is sourced from PubChem (CID 170005335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).