3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol

C12H16ClNO2 — CID 117356245

IUPAC3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(Cl)c1C1CCCNC1
InChIInChI=1S/C12H16ClNO2/c1-7-5-9(15)12(16)11(13)10(7)8-3-2-4-14-6-8/h5,8,14-16H,2-4,6H2,1H3
InChIKeyLOIUZYCAGGOIFJ-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.53
Rot. Bonds1

About 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol

3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol (PubChem CID 117356245) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol.

Molecular Properties

Compound Name3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol
PubChem CID117356245
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(Cl)c1C1CCCNC1
InChIInChI=1S/C12H16ClNO2/c1-7-5-9(15)12(16)11(13)10(7)8-3-2-4-14-6-8/h5,8,14-16H,2-4,6H2,1H3
InChIKeyLOIUZYCAGGOIFJ-UHFFFAOYSA-N
XLogP2.53
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-methoxy-5-methyl-6-piperidin-3-ylphenol
CID 117392624
3-chloro-2-methoxy-5-methyl-4-pyrrolidin-3-ylphenol
CID 117356276
3-(2-chloro-4,6-dimethylphenyl)piperidine
CID 84789545
2-chloro-3,5-difluoro-4-piperidin-3-ylphenol
CID 117372322
2-chloro-6-methyl-4-piperidin-3-ylphenol
CID 84690213
3-(2,6-dimethylphenyl)piperidine;ethane
CID 143178371
2-methyl-4-piperidin-3-ylphenol
CID 84663479
2,3,5-trimethyl-6-pyrrolidin-3-ylphenol
CID 117116664
3-chloro-6-piperidin-3-ylbenzene-1,2-diol
CID 117327832
2-chloro-3,5-dimethyl-4-piperidin-4-ylphenol
CID 84701640
1-chloro-3-piperidin-3-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117418867
2-fluoro-4-methyl-6-piperidin-3-ylbenzene-1,3-diol
CID 84790142

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol?
The IUPAC name of 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol (CID 117356245) is 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol.
What is the SMILES notation for 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol?
The canonical SMILES for 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol is Cc1cc(O)c(O)c(Cl)c1C1CCCNC1.
What is the InChIKey of 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol?
The InChIKey is LOIUZYCAGGOIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7-5-9(15)12(16)11(13)10(7)8-3-2-4-14-6-8/h5,8,14-16H,2-4,6H2,1H3.
What are the key properties of 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol?
3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol has a molecular weight of 241.72 g/mol, XLogP of 2.53, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol is sourced from PubChem (CID 117356245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).