5-chlorocyclohexane-1,3-diol

C6H11ClO2 — CID 143560597

IUPAC5-chlorocyclohexane-1,3-diol
SMILESOC1CC(O)CC(Cl)C1
InChIInChI=1S/C6H11ClO2/c7-4-1-5(8)3-6(9)2-4/h4-6,8-9H,1-3H2
InChIKeyMFKYYJQOSZKYIJ-UHFFFAOYSA-N
MW150.60 g/mol
LogP0.50
Rot. Bonds

About 5-chlorocyclohexane-1,3-diol

5-chlorocyclohexane-1,3-diol (PubChem CID 143560597) has the molecular formula C6H11ClO2 and a molecular weight of 150.60 g/mol. Its IUPAC name is 5-chlorocyclohexane-1,3-diol.

Molecular Properties

Compound Name5-chlorocyclohexane-1,3-diol
PubChem CID143560597
Molecular FormulaC6H11ClO2
Molecular Weight150.60 g/mol
Exact Mass150.04
IUPAC Name5-chlorocyclohexane-1,3-diol
SMILESOC1CC(O)CC(Cl)C1
InChIInChI=1S/C6H11ClO2/c7-4-1-5(8)3-6(9)2-4/h4-6,8-9H,1-3H2
InChIKeyMFKYYJQOSZKYIJ-UHFFFAOYSA-N
XLogP0.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.60
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclobutane-1,3-diol
CID 175518786
boric acid;cyclohexane-1,3,5-triol
CID 67659850
cyclohexane-1,3,5-triol;ethanol
CID 143582059
cis-(1R,2S)-cyclopentane-1,2,4-triol
CID 11073392
3,5-dihydroxycyclohexane-1-carboxamide
CID 117046519
5-aminocyclohexane-1,3-diol;hydrochloride
CID 172581218
2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid
CID 70591535
5-(methylamino)cyclohexane-1,3-diol
CID 69462878
cis-(1R,3S)-cyclohexane-1,3-diol
CID 6432741
trans-(1R,3R)-cyclohexane-1,3-diol
CID 6950744
trans-(1R,3R)-cyclohexane-1,2,3,5-tetrol
CID 45102944
cis-(1S,3R)-5-(trifluoromethyl)cyclohexane-1,3-diol
CID 99986355

Frequently Asked Questions

What is the IUPAC name of 5-chlorocyclohexane-1,3-diol?
The IUPAC name of 5-chlorocyclohexane-1,3-diol (CID 143560597) is 5-chlorocyclohexane-1,3-diol.
What is the SMILES notation for 5-chlorocyclohexane-1,3-diol?
The canonical SMILES for 5-chlorocyclohexane-1,3-diol is OC1CC(O)CC(Cl)C1.
What is the InChIKey of 5-chlorocyclohexane-1,3-diol?
The InChIKey is MFKYYJQOSZKYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2/c7-4-1-5(8)3-6(9)2-4/h4-6,8-9H,1-3H2.
What are the key properties of 5-chlorocyclohexane-1,3-diol?
5-chlorocyclohexane-1,3-diol has a molecular weight of 150.60 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorocyclohexane-1,3-diol is sourced from PubChem (CID 143560597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).