3-iodobicyclo[2.2.1]heptane-2-carboxylate

C8H10IO2- — CID 162771702

IUPAC3-iodobicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])C1C2CCC(C2)C1I
InChIInChI=1S/C8H11IO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h4-7H,1-3H2,(H,10,11)/p-1
InChIKeyFLXAVDKGWCGPIN-UHFFFAOYSA-M
MW265.07 g/mol
LogP0.59
Rot. Bonds1

About 3-iodobicyclo[2.2.1]heptane-2-carboxylate

3-iodobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 162771702) has the molecular formula C8H10IO2- and a molecular weight of 265.07 g/mol. Its IUPAC name is 3-iodobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-iodobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID162771702
Molecular FormulaC8H10IO2-
Molecular Weight265.07 g/mol
Exact Mass264.97
IUPAC Name3-iodobicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])C1C2CCC(C2)C1I
InChIInChI=1S/C8H11IO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h4-7H,1-3H2,(H,10,11)/p-1
InChIKeyFLXAVDKGWCGPIN-UHFFFAOYSA-M
XLogP0.59
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.07
LogP ≤ 50.59
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

(1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate
CID 39871103
methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 134934568
(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 11859533
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 73136216
(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98112397
(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922437
(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906164
(1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate
CID 11885573
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332
(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23308528

Frequently Asked Questions

What is the IUPAC name of 3-iodobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-iodobicyclo[2.2.1]heptane-2-carboxylate (CID 162771702) is 3-iodobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-iodobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-iodobicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])C1C2CCC(C2)C1I.
What is the InChIKey of 3-iodobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FLXAVDKGWCGPIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11IO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h4-7H,1-3H2,(H,10,11)/p-1.
What are the key properties of 3-iodobicyclo[2.2.1]heptane-2-carboxylate?
3-iodobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 265.07 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 162771702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).