(1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol

C12H13NO2 — CID 101216892

IUPAC(1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(Cc2ccccn2)=CC=C[C@@H]1O
InChIInChI=1S/C12H13NO2/c14-11-6-3-4-9(12(11)15)8-10-5-1-2-7-13-10/h1-7,11-12,14-15H,8H2/t11-,12+/m0/s1
InChIKeyHESIVIOJXQHDSG-NWDGAFQWSA-N
MW203.24 g/mol
LogP0.84
Rot. Bonds2

About (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 101216892) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID101216892
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(Cc2ccccn2)=CC=C[C@@H]1O
InChIInChI=1S/C12H13NO2/c14-11-6-3-4-9(12(11)15)8-10-5-1-2-7-13-10/h1-7,11-12,14-15H,8H2/t11-,12+/m0/s1
InChIKeyHESIVIOJXQHDSG-NWDGAFQWSA-N
XLogP0.84
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3,5-bis(pyridin-2-ylmethyl)phenyl]methyl]pyridine
CID 102075718
pyridin-2-ylmethanol;vanadium
CID 176962038
2-[(4-naphthalen-1-ylnaphthalen-1-yl)methyl]pyridine
CID 58939537
ethane;2-ethylpyridine;methane
CID 142439308
ethane;pyridin-2-ylmethanol
CID 91461493
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
N-(pyridin-2-ylmethyl)-1-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]methanamine
CID 564837
2-(2-methylprop-2-enyl)pyridine
CID 12534227
2-[2-(pyridin-2-ylmethyl)imidazol-1-yl]acetic acid
CID 82560133
[4-(aminomethyl)-2,3-bis(pyridin-2-ylmethyl)phenyl]methanamine
CID 68592017
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
4-phenyl-2-(pyridin-2-ylmethyl)-1,3-thiazole
CID 31263387

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol (CID 101216892) is (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol is O[C@@H]1C(Cc2ccccn2)=CC=C[C@@H]1O.
What is the InChIKey of (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is HESIVIOJXQHDSG-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H13NO2/c14-11-6-3-4-9(12(11)15)8-10-5-1-2-7-13-10/h1-7,11-12,14-15H,8H2/t11-,12+/m0/s1.
What are the key properties of (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 203.24 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(pyridin-2-ylmethyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 101216892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).