5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride

C8H12ClNO4 — CID 91937662

IUPAC5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride
SMILESCONCc1cc(O)c(O)cc1O.Cl
InChIInChI=1S/C8H11NO4.ClH/c1-13-9-4-5-2-7(11)8(12)3-6(5)10;/h2-3,9-12H,4H2,1H3;1H
InChIKeySEOHMCZOBRSGAR-UHFFFAOYSA-N
MW221.64 g/mol
LogP0.88
Rot. Bonds3

About 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride

5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride (PubChem CID 91937662) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride.

Molecular Properties

Compound Name5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride
PubChem CID91937662
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Name5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride
SMILESCONCc1cc(O)c(O)cc1O.Cl
InChIInChI=1S/C8H11NO4.ClH/c1-13-9-4-5-2-7(11)8(12)3-6(5)10;/h2-3,9-12H,4H2,1H3;1H
InChIKeySEOHMCZOBRSGAR-UHFFFAOYSA-N
XLogP0.88
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride?
The IUPAC name of 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride (CID 91937662) is 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride.
What is the SMILES notation for 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride?
The canonical SMILES for 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride is CONCc1cc(O)c(O)cc1O.Cl.
What is the InChIKey of 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride?
The InChIKey is SEOHMCZOBRSGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4.ClH/c1-13-9-4-5-2-7(11)8(12)3-6(5)10;/h2-3,9-12H,4H2,1H3;1H.
What are the key properties of 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride?
5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride has a molecular weight of 221.64 g/mol, XLogP of 0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride is sourced from PubChem (CID 91937662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).