ethyl 5-cyano-3-hydroxy-2-iodobenzoate

C10H8INO3 — CID 131475255

IUPACethyl 5-cyano-3-hydroxy-2-iodobenzoate
SMILESCCOC(=O)c1cc(C#N)cc(O)c1I
InChIInChI=1S/C10H8INO3/c1-2-15-10(14)7-3-6(5-12)4-8(13)9(7)11/h3-4,13H,2H2,1H3
InChIKeyKKFTZYUYIGUMSP-UHFFFAOYSA-N
MW317.08 g/mol
LogP2.05
Rot. Bonds2

About ethyl 5-cyano-3-hydroxy-2-iodobenzoate

ethyl 5-cyano-3-hydroxy-2-iodobenzoate (PubChem CID 131475255) has the molecular formula C10H8INO3 and a molecular weight of 317.08 g/mol. Its IUPAC name is ethyl 5-cyano-3-hydroxy-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-3-hydroxy-2-iodobenzoate
PubChem CID131475255
Molecular FormulaC10H8INO3
Molecular Weight317.08 g/mol
Exact Mass316.95
IUPAC Nameethyl 5-cyano-3-hydroxy-2-iodobenzoate
SMILESCCOC(=O)c1cc(C#N)cc(O)c1I
InChIInChI=1S/C10H8INO3/c1-2-15-10(14)7-3-6(5-12)4-8(13)9(7)11/h3-4,13H,2H2,1H3
InChIKeyKKFTZYUYIGUMSP-UHFFFAOYSA-N
XLogP2.05
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cyano-3-fluoro-2-iodobenzoate
CID 131531973
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
CID 134642801
ethyl 3-chloro-5-cyano-2-formylbenzoate
CID 134650924
ethyl 2-chloro-5-cyano-3-formylbenzoate
CID 134650414
ethyl 2-hydroxy-4-iodo-5-methylbenzoate
CID 166715745

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3-hydroxy-2-iodobenzoate?
The IUPAC name of ethyl 5-cyano-3-hydroxy-2-iodobenzoate (CID 131475255) is ethyl 5-cyano-3-hydroxy-2-iodobenzoate.
What is the SMILES notation for ethyl 5-cyano-3-hydroxy-2-iodobenzoate?
The canonical SMILES for ethyl 5-cyano-3-hydroxy-2-iodobenzoate is CCOC(=O)c1cc(C#N)cc(O)c1I.
What is the InChIKey of ethyl 5-cyano-3-hydroxy-2-iodobenzoate?
The InChIKey is KKFTZYUYIGUMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO3/c1-2-15-10(14)7-3-6(5-12)4-8(13)9(7)11/h3-4,13H,2H2,1H3.
What are the key properties of ethyl 5-cyano-3-hydroxy-2-iodobenzoate?
ethyl 5-cyano-3-hydroxy-2-iodobenzoate has a molecular weight of 317.08 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3-hydroxy-2-iodobenzoate is sourced from PubChem (CID 131475255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).