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

C12H16N2O2 — CID 135517573

IUPAC3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/N2CCCCC2)c1O
InChIInChI=1S/C12H16N2O2/c15-11-6-4-5-10(12(11)16)9-13-14-7-2-1-3-8-14/h4-6,9,15-16H,1-3,7-8H2/b13-9+
InChIKeyFSGFSLJXMWANGU-UKTHLTGXSA-N
MW220.27 g/mol
LogP1.92
Rot. Bonds2

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

3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol (PubChem CID 135517573) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol
PubChem CID135517573
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/N2CCCCC2)c1O
InChIInChI=1S/C12H16N2O2/c15-11-6-4-5-10(12(11)16)9-13-14-7-2-1-3-8-14/h4-6,9,15-16H,1-3,7-8H2/b13-9+
InChIKeyFSGFSLJXMWANGU-UKTHLTGXSA-N
XLogP1.92
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(6E)-2-hydroxy-6-[[2-[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one
CID 135452530
4-{[4-(4-Methyl-benzyl)-piperazin-1-ylimino]-methyl}-benzene-1,2-diol
CID 135544886
2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]phenol
CID 135605950
(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-[(Benzylimino)methyl]-1,2-benzenediol
CID 693332
4-[(E)-piperidin-1-yliminomethyl]benzene-1,3-diol
CID 135684063
2-methoxy-6-[(E)-morpholin-4-yliminomethyl]phenol
CID 135521603
5-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2-methoxyphenol
CID 9675390
4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]phenol
CID 135548604
2-[(E)-N-(2,6-dimethylpiperidin-1-yl)-C-methylcarbonimidoyl]phenol
CID 135576308
2-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-6-ethoxyphenol
CID 135613696

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol (CID 135517573) is 3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol is Oc1cccc(/C=N/N2CCCCC2)c1O.
What is the InChIKey of 3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol?
The InChIKey is FSGFSLJXMWANGU-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-11-6-4-5-10(12(11)16)9-13-14-7-2-1-3-8-14/h4-6,9,15-16H,1-3,7-8H2/b13-9+.
What are the key properties of 3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol?
3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol has a molecular weight of 220.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-piperidin-1-yliminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135517573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).