methyl 4-cyano-5-iodo-2-methoxybenzoate

C10H8INO3 — CID 131602353

IUPACmethyl 4-cyano-5-iodo-2-methoxybenzoate
SMILESCOC(=O)c1cc(I)c(C#N)cc1OC
InChIInChI=1S/C10H8INO3/c1-14-9-3-6(5-12)8(11)4-7(9)10(13)15-2/h3-4H,1-2H3
InChIKeyPNDKXKXOCUZKRA-UHFFFAOYSA-N
MW317.08 g/mol
LogP1.96
Rot. Bonds2

About methyl 4-cyano-5-iodo-2-methoxybenzoate

methyl 4-cyano-5-iodo-2-methoxybenzoate (PubChem CID 131602353) has the molecular formula C10H8INO3 and a molecular weight of 317.08 g/mol. Its IUPAC name is methyl 4-cyano-5-iodo-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-5-iodo-2-methoxybenzoate
PubChem CID131602353
Molecular FormulaC10H8INO3
Molecular Weight317.08 g/mol
Exact Mass316.95
IUPAC Namemethyl 4-cyano-5-iodo-2-methoxybenzoate
SMILESCOC(=O)c1cc(I)c(C#N)cc1OC
InChIInChI=1S/C10H8INO3/c1-14-9-3-6(5-12)8(11)4-7(9)10(13)15-2/h3-4H,1-2H3
InChIKeyPNDKXKXOCUZKRA-UHFFFAOYSA-N
XLogP1.96
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
methyl 4-cyano-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172645174
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
methyl 5-cyano-8-methoxynaphthalene-1-carboxylate
CID 70552913
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172643994

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-iodo-2-methoxybenzoate?
The IUPAC name of methyl 4-cyano-5-iodo-2-methoxybenzoate (CID 131602353) is methyl 4-cyano-5-iodo-2-methoxybenzoate.
What is the SMILES notation for methyl 4-cyano-5-iodo-2-methoxybenzoate?
The canonical SMILES for methyl 4-cyano-5-iodo-2-methoxybenzoate is COC(=O)c1cc(I)c(C#N)cc1OC.
What is the InChIKey of methyl 4-cyano-5-iodo-2-methoxybenzoate?
The InChIKey is PNDKXKXOCUZKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO3/c1-14-9-3-6(5-12)8(11)4-7(9)10(13)15-2/h3-4H,1-2H3.
What are the key properties of methyl 4-cyano-5-iodo-2-methoxybenzoate?
methyl 4-cyano-5-iodo-2-methoxybenzoate has a molecular weight of 317.08 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-iodo-2-methoxybenzoate is sourced from PubChem (CID 131602353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).