(1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol

C6H6ClIO2 — CID 23251845

IUPAC(1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(I)=CC=C(Cl)[C@@H]1O
InChIInChI=1S/C6H6ClIO2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+/m0/s1
InChIKeyINQGWURQNONRAZ-NTSWFWBYSA-N
MW272.47 g/mol
LogP1.16
Rot. Bonds

About (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol (PubChem CID 23251845) has the molecular formula C6H6ClIO2 and a molecular weight of 272.47 g/mol. Its IUPAC name is (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol
PubChem CID23251845
Molecular FormulaC6H6ClIO2
Molecular Weight272.47 g/mol
Exact Mass271.91
IUPAC Name(1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(I)=CC=C(Cl)[C@@H]1O
InChIInChI=1S/C6H6ClIO2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+/m0/s1
InChIKeyINQGWURQNONRAZ-NTSWFWBYSA-N
XLogP1.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.47
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol (CID 23251845) is (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol is O[C@@H]1C(I)=CC=C(Cl)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol?
The InChIKey is INQGWURQNONRAZ-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H6ClIO2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+/m0/s1.
What are the key properties of (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol has a molecular weight of 272.47 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 23251845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).