4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol

C12H16N2O3 — CID 135716008

IUPAC4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/N2CCCCC2)c(O)c1O
InChIInChI=1S/C12H16N2O3/c15-10-5-4-9(11(16)12(10)17)8-13-14-6-2-1-3-7-14/h4-5,8,15-17H,1-3,6-7H2/b13-8+
InChIKeyAVMNKOVFCTUHBA-MDWZMJQESA-N
MW236.27 g/mol
LogP1.62
Rot. Bonds2

About 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol

4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol (PubChem CID 135716008) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol
PubChem CID135716008
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/N2CCCCC2)c(O)c1O
InChIInChI=1S/C12H16N2O3/c15-10-5-4-9(11(16)12(10)17)8-13-14-6-2-1-3-7-14/h4-5,8,15-17H,1-3,6-7H2/b13-8+
InChIKeyAVMNKOVFCTUHBA-MDWZMJQESA-N
XLogP1.62
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2,6-dimethoxyphenol
CID 135548581
(4Z)-4-[[(2,6-dimethylpiperidino)amino]methylene]-2-hydroxy-cyclohexa-2,5-dien-1-one
CID 135679010
1,2-Benzenediol,4-[(1-piperidinylimino)methyl]-
CID 135691225
3-[(E)-(piperidin-1-ylimino)methyl]benzene-1,2-diol
CID 135517573
(4E)-2,3-dihydroxy-4-[(morpholin-4-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135519976
4-[(E)-piperidin-1-yliminomethyl]benzene-1,3-diol
CID 135684063
4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
CID 136934968
4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934969
4-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934970
4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934971
4-[(E)-(4-benzylpiperidin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934972
4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
CID 135684994

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol (CID 135716008) is 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol is Oc1ccc(/C=N/N2CCCCC2)c(O)c1O.
What is the InChIKey of 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol?
The InChIKey is AVMNKOVFCTUHBA-MDWZMJQESA-N. The full InChI is InChI=1S/C12H16N2O3/c15-10-5-4-9(11(16)12(10)17)8-13-14-6-2-1-3-7-14/h4-5,8,15-17H,1-3,6-7H2/b13-8+.
What are the key properties of 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol?
4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol has a molecular weight of 236.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-piperidin-1-yliminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135716008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).