2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol

C13H16O2 — CID 11870564

IUPAC2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol
SMILESOc1ccc(O)c([C@H]2C[C@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C13H16O2/c14-10-3-4-13(15)12(7-10)11-6-8-1-2-9(11)5-8/h3-4,7-9,11,14-15H,1-2,5-6H2/t8-,9+,11-/m0/s1
InChIKeyKWFRBLAOCASPQA-NGZCFLSTSA-N
MW204.27 g/mol
LogP3.00
Rot. Bonds1

About 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol (PubChem CID 11870564) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol
PubChem CID11870564
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol
SMILESOc1ccc(O)c([C@H]2C[C@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C13H16O2/c14-10-3-4-13(15)12(7-10)11-6-8-1-2-9(11)5-8/h3-4,7-9,11,14-15H,1-2,5-6H2/t8-,9+,11-/m0/s1
InChIKeyKWFRBLAOCASPQA-NGZCFLSTSA-N
XLogP3.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol
CID 92980858
2-(2,4-dimethylphenyl)bicyclo[2.2.1]heptane
CID 15514590
2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid
CID 118566261
(1R,2R,4S)-2-(2-methylphenyl)bicyclo[2.2.1]heptane
CID 10397553
(1S,2S,4R)-2-(2-phenylphenyl)bicyclo[2.2.1]heptane
CID 16687687
(1S,4R)-2-phenylbicyclo[2.2.1]heptane
CID 10965003
2-(2-tert-butyl-5-methylphenyl)bicyclo[2.2.1]heptane
CID 169322267
6-ethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol;propane
CID 142151441
2-(2-bicyclo[2.2.1]heptanyl)-N-methylaniline
CID 86079692
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol
CID 107681780
2-(1,3-dioxolan-2-yl)benzene-1,4-diol
CID 55255656
1-(2-bicyclo[2.2.1]heptanyl)-3-methylnaphthalene
CID 153281935

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol?
The IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol (CID 11870564) is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol is Oc1ccc(O)c([C@H]2C[C@H]3CC[C@@H]2C3)c1.
What is the InChIKey of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol?
The InChIKey is KWFRBLAOCASPQA-NGZCFLSTSA-N. The full InChI is InChI=1S/C13H16O2/c14-10-3-4-13(15)12(7-10)11-6-8-1-2-9(11)5-8/h3-4,7-9,11,14-15H,1-2,5-6H2/t8-,9+,11-/m0/s1.
What are the key properties of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol?
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol has a molecular weight of 204.27 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol is sourced from PubChem (CID 11870564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).