methyl 6-cyano-2,3-diiodobenzoate

C9H5I2NO2 — CID 130923706

IUPACmethyl 6-cyano-2,3-diiodobenzoate
SMILESCOC(=O)c1c(C#N)ccc(I)c1I
InChIInChI=1S/C9H5I2NO2/c1-14-9(13)7-5(4-12)2-3-6(10)8(7)11/h2-3H,1H3
InChIKeyOIWBZVDZIAVICT-UHFFFAOYSA-N
MW412.95 g/mol
LogP2.55
Rot. Bonds1

About methyl 6-cyano-2,3-diiodobenzoate

methyl 6-cyano-2,3-diiodobenzoate (PubChem CID 130923706) has the molecular formula C9H5I2NO2 and a molecular weight of 412.95 g/mol. Its IUPAC name is methyl 6-cyano-2,3-diiodobenzoate.

Molecular Properties

Compound Namemethyl 6-cyano-2,3-diiodobenzoate
PubChem CID130923706
Molecular FormulaC9H5I2NO2
Molecular Weight412.95 g/mol
Exact Mass412.84
IUPAC Namemethyl 6-cyano-2,3-diiodobenzoate
SMILESCOC(=O)c1c(C#N)ccc(I)c1I
InChIInChI=1S/C9H5I2NO2/c1-14-9(13)7-5(4-12)2-3-6(10)8(7)11/h2-3H,1H3
InChIKeyOIWBZVDZIAVICT-UHFFFAOYSA-N
XLogP2.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
methyl 3-cyano-2-hydroxy-6-iodobenzoate
CID 130893263
methyl 6-chloro-3-cyano-2-iodobenzoate
CID 131168778
methyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134647845
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 4-cyano-3-iodo-2-methylbenzoate
CID 131168135
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate
CID 134647877
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 6-cyano-2-formyl-3-methylbenzoate
CID 131263068

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2,3-diiodobenzoate?
The IUPAC name of methyl 6-cyano-2,3-diiodobenzoate (CID 130923706) is methyl 6-cyano-2,3-diiodobenzoate.
What is the SMILES notation for methyl 6-cyano-2,3-diiodobenzoate?
The canonical SMILES for methyl 6-cyano-2,3-diiodobenzoate is COC(=O)c1c(C#N)ccc(I)c1I.
What is the InChIKey of methyl 6-cyano-2,3-diiodobenzoate?
The InChIKey is OIWBZVDZIAVICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5I2NO2/c1-14-9(13)7-5(4-12)2-3-6(10)8(7)11/h2-3H,1H3.
What are the key properties of methyl 6-cyano-2,3-diiodobenzoate?
methyl 6-cyano-2,3-diiodobenzoate has a molecular weight of 412.95 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2,3-diiodobenzoate is sourced from PubChem (CID 130923706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).