5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol

C12H17N3O3 — CID 135964580

IUPAC5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESCN1CCN(/N=C\c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C12H17N3O3/c1-14-2-4-15(5-3-14)13-8-9-6-10(16)12(18)11(17)7-9/h6-8,16-18H,2-5H2,1H3/b13-8-
InChIKeyGNKVKGXZWIXFOU-JYRVWZFOSA-N
MW251.29 g/mol
LogP0.38
Rot. Bonds2

About 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol

5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135964580) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135964580
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESCN1CCN(/N=C\c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C12H17N3O3/c1-14-2-4-15(5-3-14)13-8-9-6-10(16)12(18)11(17)7-9/h6-8,16-18H,2-5H2,1H3/b13-8-
InChIKeyGNKVKGXZWIXFOU-JYRVWZFOSA-N
XLogP0.38
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol (CID 135964580) is 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol is CN1CCN(/N=C\c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is GNKVKGXZWIXFOU-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14-2-4-15(5-3-14)13-8-9-6-10(16)12(18)11(17)7-9/h6-8,16-18H,2-5H2,1H3/b13-8-.
What are the key properties of 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 251.29 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135964580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).