4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol

C12H17N3O2 — CID 135964585

IUPAC4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
SMILESCN1CCN(/N=C\c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)13-9-10-2-3-11(16)12(17)8-10/h2-3,8-9,16-17H,4-7H2,1H3/b13-9-
InChIKeyLKHYSCOVCGKZAZ-LCYFTJDESA-N
MW235.29 g/mol
LogP0.68
Rot. Bonds2

About 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol

4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135964585) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
PubChem CID135964585
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
SMILESCN1CCN(/N=C\c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)13-9-10-2-3-11(16)12(17)8-10/h2-3,8-9,16-17H,4-7H2,1H3/b13-9-
InChIKeyLKHYSCOVCGKZAZ-LCYFTJDESA-N
XLogP0.68
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol (CID 135964585) is 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol is CN1CCN(/N=C\c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is LKHYSCOVCGKZAZ-LCYFTJDESA-N. The full InChI is InChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)13-9-10-2-3-11(16)12(17)8-10/h2-3,8-9,16-17H,4-7H2,1H3/b13-9-.
What are the key properties of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 235.29 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135964585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).