methyl 3-cyano-2-hydroxy-6-iodobenzoate

C9H6INO3 — CID 130893263

IUPACmethyl 3-cyano-2-hydroxy-6-iodobenzoate
SMILESCOC(=O)c1c(I)ccc(C#N)c1O
InChIInChI=1S/C9H6INO3/c1-14-9(13)7-6(10)3-2-5(4-11)8(7)12/h2-3,12H,1H3
InChIKeyNCXUPEKCBROLEE-UHFFFAOYSA-N
MW303.06 g/mol
LogP1.66
Rot. Bonds1

About methyl 3-cyano-2-hydroxy-6-iodobenzoate

methyl 3-cyano-2-hydroxy-6-iodobenzoate (PubChem CID 130893263) has the molecular formula C9H6INO3 and a molecular weight of 303.06 g/mol. Its IUPAC name is methyl 3-cyano-2-hydroxy-6-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-hydroxy-6-iodobenzoate
PubChem CID130893263
Molecular FormulaC9H6INO3
Molecular Weight303.06 g/mol
Exact Mass302.94
IUPAC Namemethyl 3-cyano-2-hydroxy-6-iodobenzoate
SMILESCOC(=O)c1c(I)ccc(C#N)c1O
InChIInChI=1S/C9H6INO3/c1-14-9(13)7-6(10)3-2-5(4-11)8(7)12/h2-3,12H,1H3
InChIKeyNCXUPEKCBROLEE-UHFFFAOYSA-N
XLogP1.66
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 51.66
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

methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
methyl 6-chloro-3-cyano-2-iodobenzoate
CID 131168778
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
2-acetyl-3-hydroxy-4-iodobenzonitrile
CID 171020060
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 2-cyano-4-iodo-6-methylbenzoate
CID 130778094
methyl 4-cyano-3-iodo-2-methylbenzoate
CID 131168135
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-hydroxy-6-iodobenzoate?
The IUPAC name of methyl 3-cyano-2-hydroxy-6-iodobenzoate (CID 130893263) is methyl 3-cyano-2-hydroxy-6-iodobenzoate.
What is the SMILES notation for methyl 3-cyano-2-hydroxy-6-iodobenzoate?
The canonical SMILES for methyl 3-cyano-2-hydroxy-6-iodobenzoate is COC(=O)c1c(I)ccc(C#N)c1O.
What is the InChIKey of methyl 3-cyano-2-hydroxy-6-iodobenzoate?
The InChIKey is NCXUPEKCBROLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO3/c1-14-9(13)7-6(10)3-2-5(4-11)8(7)12/h2-3,12H,1H3.
What are the key properties of methyl 3-cyano-2-hydroxy-6-iodobenzoate?
methyl 3-cyano-2-hydroxy-6-iodobenzoate has a molecular weight of 303.06 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-hydroxy-6-iodobenzoate is sourced from PubChem (CID 130893263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).