(4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol

C8H12ClIO — CID 139334683

IUPAC(4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol
SMILESCC1(CO)C=CC(Cl)C(I)C1
InChIInChI=1S/C8H12ClIO/c1-8(5-11)3-2-6(9)7(10)4-8/h2-3,6-7,11H,4-5H2,1H3
InChIKeyHZZSUBFODUCEEO-UHFFFAOYSA-N
MW286.54 g/mol
LogP2.36
Rot. Bonds1

About (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol

(4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol (PubChem CID 139334683) has the molecular formula C8H12ClIO and a molecular weight of 286.54 g/mol. Its IUPAC name is (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol.

Molecular Properties

Compound Name(4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol
PubChem CID139334683
Molecular FormulaC8H12ClIO
Molecular Weight286.54 g/mol
Exact Mass285.96
IUPAC Name(4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol
SMILESCC1(CO)C=CC(Cl)C(I)C1
InChIInChI=1S/C8H12ClIO/c1-8(5-11)3-2-6(9)7(10)4-8/h2-3,6-7,11H,4-5H2,1H3
InChIKeyHZZSUBFODUCEEO-UHFFFAOYSA-N
XLogP2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.54
LogP ≤ 52.36
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol?
The IUPAC name of (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol (CID 139334683) is (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol.
What is the SMILES notation for (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol?
The canonical SMILES for (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol is CC1(CO)C=CC(Cl)C(I)C1.
What is the InChIKey of (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol?
The InChIKey is HZZSUBFODUCEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClIO/c1-8(5-11)3-2-6(9)7(10)4-8/h2-3,6-7,11H,4-5H2,1H3.
What are the key properties of (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol?
(4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol has a molecular weight of 286.54 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-iodo-1-methylcyclohex-2-en-1-yl)methanol is sourced from PubChem (CID 139334683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).