[(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol

C7H7Cl2IO — CID 173484706

IUPAC[(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol
SMILESOCC1=C[C@](Cl)(I)C(Cl)C=C1
InChIInChI=1S/C7H7Cl2IO/c8-6-2-1-5(4-11)3-7(6,9)10/h1-3,6,11H,4H2/t6?,7-/m0/s1
InChIKeyOYMKFBCPPYKXMT-MLWJPKLSSA-N
MW304.94 g/mol
LogP2.45
Rot. Bonds1

About [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol

[(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol (PubChem CID 173484706) has the molecular formula C7H7Cl2IO and a molecular weight of 304.94 g/mol. Its IUPAC name is [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol
PubChem CID173484706
Molecular FormulaC7H7Cl2IO
Molecular Weight304.94 g/mol
Exact Mass303.89
IUPAC Name[(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol
SMILESOCC1=C[C@](Cl)(I)C(Cl)C=C1
InChIInChI=1S/C7H7Cl2IO/c8-6-2-1-5(4-11)3-7(6,9)10/h1-3,6,11H,4H2/t6?,7-/m0/s1
InChIKeyOYMKFBCPPYKXMT-MLWJPKLSSA-N
XLogP2.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.94
LogP ≤ 52.45
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

(4-Chloro-6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)methanol
CID 71085116
(3,4-Dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol
CID 88976467
(4-Chlorocyclohexa-1,5-dien-1-yl)methanol
CID 117621760
(3,6-Dichlorocyclohexa-1,5-dien-1-yl)methanol
CID 121339425
(3,4-Dichlorocyclohexa-1,5-dien-1-yl)methanol
CID 153642489
[(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol
CID 167276479
4-(Chloromethyl)-1-iodocyclohexa-2,4-dien-1-ol
CID 174892238

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol (CID 173484706) is [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol is OCC1=C[C@](Cl)(I)C(Cl)C=C1.
What is the InChIKey of [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is OYMKFBCPPYKXMT-MLWJPKLSSA-N. The full InChI is InChI=1S/C7H7Cl2IO/c8-6-2-1-5(4-11)3-7(6,9)10/h1-3,6,11H,4H2/t6?,7-/m0/s1.
What are the key properties of [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol?
[(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 304.94 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dichloro-3-iodocyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 173484706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).