(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate

C14H20INO2 — CID 129168515

IUPAC(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCC1CC2CC1CC2C#N
InChIInChI=1S/C14H20INO2/c1-3-14(2,15)13(17)18-8-12-6-9-4-10(12)5-11(9)7-16/h9-12H,3-6,8H2,1-2H3
InChIKeyZTWUYIBVGONDSJ-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.32
Rot. Bonds4

About (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate

(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate (PubChem CID 129168515) has the molecular formula C14H20INO2 and a molecular weight of 361.22 g/mol. Its IUPAC name is (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate
PubChem CID129168515
Molecular FormulaC14H20INO2
Molecular Weight361.22 g/mol
Exact Mass361.05
IUPAC Name(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCC1CC2CC1CC2C#N
InChIInChI=1S/C14H20INO2/c1-3-14(2,15)13(17)18-8-12-6-9-4-10(12)5-11(9)7-16/h9-12H,3-6,8H2,1-2H3
InChIKeyZTWUYIBVGONDSJ-UHFFFAOYSA-N
XLogP3.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate?
The IUPAC name of (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate (CID 129168515) is (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate.
What is the SMILES notation for (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate?
The canonical SMILES for (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OCC1CC2CC1CC2C#N.
What is the InChIKey of (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate?
The InChIKey is ZTWUYIBVGONDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO2/c1-3-14(2,15)13(17)18-8-12-6-9-4-10(12)5-11(9)7-16/h9-12H,3-6,8H2,1-2H3.
What are the key properties of (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate?
(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate has a molecular weight of 361.22 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129168515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).