[5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C12H17IO2 — CID 163926721

IUPAC[5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2CI
InChIInChI=1S/C12H17IO2/c1-7(2)12(14)15-11-5-8-3-9(11)4-10(8)6-13/h8-11H,1,3-6H2,2H3
InChIKeyRFDBFEXHSUAOTL-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.96
Rot. Bonds3

About [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 163926721) has the molecular formula C12H17IO2 and a molecular weight of 320.17 g/mol. Its IUPAC name is [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID163926721
Molecular FormulaC12H17IO2
Molecular Weight320.17 g/mol
Exact Mass320.03
IUPAC Name[5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2CI
InChIInChI=1S/C12H17IO2/c1-7(2)12(14)15-11-5-8-3-9(11)4-10(8)6-13/h8-11H,1,3-6H2,2H3
InChIKeyRFDBFEXHSUAOTL-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 163926721) is [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1CC2CI.
What is the InChIKey of [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is RFDBFEXHSUAOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO2/c1-7(2)12(14)15-11-5-8-3-9(11)4-10(8)6-13/h8-11H,1,3-6H2,2H3.
What are the key properties of [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 320.17 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 163926721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).