ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride

C9H12ClNO4 — CID 135461167

IUPACethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H11NO4.ClH/c1-2-14-9(10)5-3-6(11)8(13)7(12)4-5;/h3-4,10-13H,2H2,1H3;1H/b10-9-;
InChIKeyAORBYAOENOGVGG-KVVVOXFISA-N
MW233.65 g/mol
LogP1.59
Rot. Bonds2

About ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride

ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride (PubChem CID 135461167) has the molecular formula C9H12ClNO4 and a molecular weight of 233.65 g/mol. Its IUPAC name is ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride
PubChem CID135461167
Molecular FormulaC9H12ClNO4
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Nameethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H11NO4.ClH/c1-2-14-9(10)5-3-6(11)8(13)7(12)4-5;/h3-4,10-13H,2H2,1H3;1H/b10-9-;
InChIKeyAORBYAOENOGVGG-KVVVOXFISA-N
XLogP1.59
TPSA93.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride?
The IUPAC name of ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride (CID 135461167) is ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride.
What is the SMILES notation for ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride?
The canonical SMILES for ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1cc(O)c(O)c(O)c1.
What is the InChIKey of ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride?
The InChIKey is AORBYAOENOGVGG-KVVVOXFISA-N. The full InChI is InChI=1S/C9H11NO4.ClH/c1-2-14-9(10)5-3-6(11)8(13)7(12)4-5;/h3-4,10-13H,2H2,1H3;1H/b10-9-;.
What are the key properties of ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride?
ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride has a molecular weight of 233.65 g/mol, XLogP of 1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride is sourced from PubChem (CID 135461167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).