(1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol

C6H6Cl2O2 — CID 102473749

IUPAC(1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol
SMILESO[C@H]1C=C(Cl)[C@@H](O)C=C1Cl
InChIInChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H/t5-,6-/m0/s1
InChIKeyCPXFTNFOQXXRBF-WDSKDSINSA-N
MW181.02 g/mol
LogP0.97
Rot. Bonds

About (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol

(1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol (PubChem CID 102473749) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol.

Molecular Properties

Compound Name(1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol
PubChem CID102473749
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Name(1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol
SMILESO[C@H]1C=C(Cl)[C@@H](O)C=C1Cl
InChIInChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H/t5-,6-/m0/s1
InChIKeyCPXFTNFOQXXRBF-WDSKDSINSA-N
XLogP0.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dichlorocyclohexa-2,5-diene-1,4-diol
CID 175455765
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CID 140990487
(1S)-3-chlorocyclohexa-2,4-dien-1-ol
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CID 130831296
4-chloro-2H-pyrrol-2-ol
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(1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol
CID 10441949
3-chlorocyclohex-3-ene-1,2-diol
CID 67478203
(1S,2S)-3-chlorocyclohex-3-ene-1,2-diol
CID 67478154
(1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol
CID 23251845
3-chloro-5-hydroxy-2-methyl-1,5-dihydropyridazin-6-one
CID 142330789
4-chloro-2H-pyran-2-ol
CID 150900963
(1S)-2-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 67478277

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol?
The IUPAC name of (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol (CID 102473749) is (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol.
What is the SMILES notation for (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol?
The canonical SMILES for (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol is O[C@H]1C=C(Cl)[C@@H](O)C=C1Cl.
What is the InChIKey of (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol?
The InChIKey is CPXFTNFOQXXRBF-WDSKDSINSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H/t5-,6-/m0/s1.
What are the key properties of (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol?
(1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol has a molecular weight of 181.02 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,5-dichlorocyclohexa-2,5-diene-1,4-diol is sourced from PubChem (CID 102473749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).