6-iodocyclohex-2-ene-1-carboxylate

C7H8IO2- — CID 154609447

IUPAC6-iodocyclohex-2-ene-1-carboxylate
SMILESO=C([O-])C1C=CCCC1I
InChIInChI=1S/C7H9IO2/c8-6-4-2-1-3-5(6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10)/p-1
InChIKeyKMHYIWRICXTHQD-UHFFFAOYSA-M
MW251.04 g/mol
LogP0.51
Rot. Bonds1

About 6-iodocyclohex-2-ene-1-carboxylate

6-iodocyclohex-2-ene-1-carboxylate (PubChem CID 154609447) has the molecular formula C7H8IO2- and a molecular weight of 251.04 g/mol. Its IUPAC name is 6-iodocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name6-iodocyclohex-2-ene-1-carboxylate
PubChem CID154609447
Molecular FormulaC7H8IO2-
Molecular Weight251.04 g/mol
Exact Mass250.96
IUPAC Name6-iodocyclohex-2-ene-1-carboxylate
SMILESO=C([O-])C1C=CCCC1I
InChIInChI=1S/C7H9IO2/c8-6-4-2-1-3-5(6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10)/p-1
InChIKeyKMHYIWRICXTHQD-UHFFFAOYSA-M
XLogP0.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 50.51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate
CID 7016464
cadmium(2+);bis(cyclohex-3-ene-1-carboxylate)
CID 22604823
cyclohex-2-ene-1-carboxylate
CID 21218503
cyclohex-3-ene-1,2-dicarboxylic acid;methane
CID 174553928
CID 158982455
CID 158982455
5-iodocyclohex-3-ene-1-carboxylate
CID 154609468
cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid
CID 67203906
cyclohex-3-ene-1,2-dicarboxylic acid;formic acid
CID 157447073
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131
(1S,2R)-2-aminocyclohex-3-ene-1-carboxylic acid
CID 7016465
1-cyclopent-2-en-1-ylethanone
CID 12714402
trisodium;cyclopropanecarboxylate
CID 141381064

Frequently Asked Questions

What is the IUPAC name of 6-iodocyclohex-2-ene-1-carboxylate?
The IUPAC name of 6-iodocyclohex-2-ene-1-carboxylate (CID 154609447) is 6-iodocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for 6-iodocyclohex-2-ene-1-carboxylate?
The canonical SMILES for 6-iodocyclohex-2-ene-1-carboxylate is O=C([O-])C1C=CCCC1I.
What is the InChIKey of 6-iodocyclohex-2-ene-1-carboxylate?
The InChIKey is KMHYIWRICXTHQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9IO2/c8-6-4-2-1-3-5(6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10)/p-1.
What are the key properties of 6-iodocyclohex-2-ene-1-carboxylate?
6-iodocyclohex-2-ene-1-carboxylate has a molecular weight of 251.04 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 154609447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).