methyl 5-cyano-2-ethyl-3-iodobenzoate

C11H10INO2 — CID 131410880

IUPACmethyl 5-cyano-2-ethyl-3-iodobenzoate
SMILESCCc1c(I)cc(C#N)cc1C(=O)OC
InChIInChI=1S/C11H10INO2/c1-3-8-9(11(14)15-2)4-7(6-13)5-10(8)12/h4-5H,3H2,1-2H3
InChIKeyXUDHRYYXRCPVRC-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.51
Rot. Bonds2

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

methyl 5-cyano-2-ethyl-3-iodobenzoate (PubChem CID 131410880) has the molecular formula C11H10INO2 and a molecular weight of 315.11 g/mol. Its IUPAC name is methyl 5-cyano-2-ethyl-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-ethyl-3-iodobenzoate
PubChem CID131410880
Molecular FormulaC11H10INO2
Molecular Weight315.11 g/mol
Exact Mass314.98
IUPAC Namemethyl 5-cyano-2-ethyl-3-iodobenzoate
SMILESCCc1c(I)cc(C#N)cc1C(=O)OC
InChIInChI=1S/C11H10INO2/c1-3-8-9(11(14)15-2)4-7(6-13)5-10(8)12/h4-5H,3H2,1-2H3
InChIKeyXUDHRYYXRCPVRC-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 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844
methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-ethyl-3-iodobenzoate?
The IUPAC name of methyl 5-cyano-2-ethyl-3-iodobenzoate (CID 131410880) is methyl 5-cyano-2-ethyl-3-iodobenzoate.
What is the SMILES notation for methyl 5-cyano-2-ethyl-3-iodobenzoate?
The canonical SMILES for methyl 5-cyano-2-ethyl-3-iodobenzoate is CCc1c(I)cc(C#N)cc1C(=O)OC.
What is the InChIKey of methyl 5-cyano-2-ethyl-3-iodobenzoate?
The InChIKey is XUDHRYYXRCPVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO2/c1-3-8-9(11(14)15-2)4-7(6-13)5-10(8)12/h4-5H,3H2,1-2H3.
What are the key properties of methyl 5-cyano-2-ethyl-3-iodobenzoate?
methyl 5-cyano-2-ethyl-3-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 5-cyano-2-ethyl-3-iodobenzoate is sourced from PubChem (CID 131410880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).