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

C11H16N4O3 — CID 135964583

IUPAC5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESNN1CCN(/N=C\c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C11H16N4O3/c12-14-1-3-15(4-2-14)13-7-8-5-9(16)11(18)10(17)6-8/h5-7,16-18H,1-4,12H2/b13-7-
InChIKeyLVCDMCJTTYXMNW-QPEQYQDCSA-N
MW252.27 g/mol
LogP-0.37
Rot. Bonds2

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

5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135964583) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135964583
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESNN1CCN(/N=C\c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C11H16N4O3/c12-14-1-3-15(4-2-14)13-7-8-5-9(16)11(18)10(17)6-8/h5-7,16-18H,1-4,12H2/b13-7-
InChIKeyLVCDMCJTTYXMNW-QPEQYQDCSA-N
XLogP-0.37
TPSA105.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol (CID 135964583) is 5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol is NN1CCN(/N=C\c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is LVCDMCJTTYXMNW-QPEQYQDCSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-14-1-3-15(4-2-14)13-7-8-5-9(16)11(18)10(17)6-8/h5-7,16-18H,1-4,12H2/b13-7-.
What are the key properties of 5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 252.27 g/mol, XLogP of -0.37, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135964583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).