3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol

C11H15ClN2O2 — CID 117358874

IUPAC3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
SMILESOc1c(Cl)ccc(CN2CCNCC2)c1O
InChIInChI=1S/C11H15ClN2O2/c12-9-2-1-8(10(15)11(9)16)7-14-5-3-13-4-6-14/h1-2,13,15-16H,3-7H2
InChIKeyCSZKNCRHHZYSPA-UHFFFAOYSA-N
MW242.71 g/mol
LogP1.16
Rot. Bonds2

About 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol

3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol (PubChem CID 117358874) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
PubChem CID117358874
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
SMILESOc1c(Cl)ccc(CN2CCNCC2)c1O
InChIInChI=1S/C11H15ClN2O2/c12-9-2-1-8(10(15)11(9)16)7-14-5-3-13-4-6-14/h1-2,13,15-16H,3-7H2
InChIKeyCSZKNCRHHZYSPA-UHFFFAOYSA-N
XLogP1.16
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 117390064
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
CID 117425558
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride
CID 91759304
2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117425704
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
CID 117220906
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
4-(piperazin-1-ylmethyl)naphthalen-1-ol
CID 82263156
2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol
CID 117465783
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol?
The IUPAC name of 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol (CID 117358874) is 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol is Oc1c(Cl)ccc(CN2CCNCC2)c1O.
What is the InChIKey of 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol?
The InChIKey is CSZKNCRHHZYSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c12-9-2-1-8(10(15)11(9)16)7-14-5-3-13-4-6-14/h1-2,13,15-16H,3-7H2.
What are the key properties of 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol?
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol has a molecular weight of 242.71 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 117358874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).