methyl 4-cyano-3-ethyl-5-iodobenzoate

C11H10INO2 — CID 131410878

IUPACmethyl 4-cyano-3-ethyl-5-iodobenzoate
SMILESCCc1cc(C(=O)OC)cc(I)c1C#N
InChIInChI=1S/C11H10INO2/c1-3-7-4-8(11(14)15-2)5-10(12)9(7)6-13/h4-5H,3H2,1-2H3
InChIKeyWNKQFRNYKNVGAP-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.51
Rot. Bonds2

About methyl 4-cyano-3-ethyl-5-iodobenzoate

methyl 4-cyano-3-ethyl-5-iodobenzoate (PubChem CID 131410878) has the molecular formula C11H10INO2 and a molecular weight of 315.11 g/mol. Its IUPAC name is methyl 4-cyano-3-ethyl-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-ethyl-5-iodobenzoate
PubChem CID131410878
Molecular FormulaC11H10INO2
Molecular Weight315.11 g/mol
Exact Mass314.98
IUPAC Namemethyl 4-cyano-3-ethyl-5-iodobenzoate
SMILESCCc1cc(C(=O)OC)cc(I)c1C#N
InChIInChI=1S/C11H10INO2/c1-3-7-4-8(11(14)15-2)5-10(12)9(7)6-13/h4-5H,3H2,1-2H3
InChIKeyWNKQFRNYKNVGAP-UHFFFAOYSA-N
XLogP2.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 52.51
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-4-cyano-5-ethylbenzoate
CID 134613804
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
CID 134646019
4-cyano-3-ethyl-5-methoxybenzoic acid
CID 131475203
methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131319566
methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
CID 134647101
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-ethyl-5-iodobenzoate?
The IUPAC name of methyl 4-cyano-3-ethyl-5-iodobenzoate (CID 131410878) is methyl 4-cyano-3-ethyl-5-iodobenzoate.
What is the SMILES notation for methyl 4-cyano-3-ethyl-5-iodobenzoate?
The canonical SMILES for methyl 4-cyano-3-ethyl-5-iodobenzoate is CCc1cc(C(=O)OC)cc(I)c1C#N.
What is the InChIKey of methyl 4-cyano-3-ethyl-5-iodobenzoate?
The InChIKey is WNKQFRNYKNVGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO2/c1-3-7-4-8(11(14)15-2)5-10(12)9(7)6-13/h4-5H,3H2,1-2H3.
What are the key properties of methyl 4-cyano-3-ethyl-5-iodobenzoate?
methyl 4-cyano-3-ethyl-5-iodobenzoate has a molecular weight of 315.11 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-ethyl-5-iodobenzoate is sourced from PubChem (CID 131410878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).