[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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Related Compounds

[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 155418776
(5-propyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 58963993
[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163675074
[5-[3,3,3-trifluoro-2-iodooxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 170046372
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
[5-[(ethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 129190181
[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 87413060
[5-[2-(5-oxooxolan-2-yl)ethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 22709211
[(5R)-5-cyano-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 102070522
(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
CID 58670484
[5-[2-[(4-cyclohexyl-5-oxooxolan-3-yl)methoxy]ethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 20731215
[(4S)-4,5-dimethyl-2-propanoyloxycyclohexyl] 2-methylprop-2-enoate
CID 89091482

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).