[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate

C12H19IO2 — CID 89484464

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate
SMILESCCC(I)(OC(C)=O)C1CC2CCC1C2
InChIInChI=1S/C12H19IO2/c1-3-12(13,15-8(2)14)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3
InChIKeyGIJHJELMHQRGFQ-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.53
Rot. Bonds3

About [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate

[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate (PubChem CID 89484464) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate
PubChem CID89484464
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate
SMILESCCC(I)(OC(C)=O)C1CC2CCC1C2
InChIInChI=1S/C12H19IO2/c1-3-12(13,15-8(2)14)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3
InChIKeyGIJHJELMHQRGFQ-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.53
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'}

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Related Compounds

3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate
CID 134565456
2-(2-bicyclo[2.2.1]heptanyl)butan-2-yl 2-methylpropanoate
CID 59491988
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2-methylpropanoate;ethane
CID 123922780
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane
CID 91283405
[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate
CID 118503786
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl piperidine-1-carboxylate
CID 170530193
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl formate
CID 126747382
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21063667
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940851

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate (CID 89484464) is [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate is CCC(I)(OC(C)=O)C1CC2CCC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate?
The InChIKey is GIJHJELMHQRGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO2/c1-3-12(13,15-8(2)14)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate?
[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate has a molecular weight of 322.19 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate is sourced from PubChem (CID 89484464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).