trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid

C7H11IO2 — CID 101414084

IUPACtrans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1I
InChIInChI=1S/C7H11IO2/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-/m1/s1
InChIKeyDKWWRPKHVFVMPQ-PHDIDXHHSA-N
MW254.07 g/mol
LogP2.06
Rot. Bonds1

About trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid

trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid (PubChem CID 101414084) has the molecular formula C7H11IO2 and a molecular weight of 254.07 g/mol. Its IUPAC name is trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid
PubChem CID101414084
Molecular FormulaC7H11IO2
Molecular Weight254.07 g/mol
Exact Mass253.98
IUPAC Nametrans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1I
InChIInChI=1S/C7H11IO2/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-/m1/s1
InChIKeyDKWWRPKHVFVMPQ-PHDIDXHHSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
2-iodocyclohexane-1-carboxamide
CID 155214742
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
CID 175099769
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
2-phosphanyloxycarbonylcyclohexane-1-carboxylic acid
CID 126683048
cis-(1R,2S)-2-aminocyclohexane-1-carboxylic acid
CID 2724639
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
2-methylcyclooctane-1-carboxylic acid
CID 21039885
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid
CID 177009051
2-iodo-4-nitrocyclohexane-1-carboxylic acid
CID 140543302

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid (CID 101414084) is trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1I.
What is the InChIKey of trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid?
The InChIKey is DKWWRPKHVFVMPQ-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H11IO2/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-/m1/s1.
What are the key properties of trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid has a molecular weight of 254.07 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid is sourced from PubChem (CID 101414084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).