ethyl 4-hydroxybenzenecarboximidate;hydrochloride

C9H12ClNO2 — CID 135442973

IUPACethyl 4-hydroxybenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(O)cc1
InChIInChI=1S/C9H11NO2.ClH/c1-2-12-9(10)7-3-5-8(11)6-4-7;/h3-6,10-11H,2H2,1H3;1H/b10-9-;
InChIKeyVKQSYNIFQPFOQX-KVVVOXFISA-N
MW201.65 g/mol
LogP2.18
Rot. Bonds2

About ethyl 4-hydroxybenzenecarboximidate;hydrochloride

ethyl 4-hydroxybenzenecarboximidate;hydrochloride (PubChem CID 135442973) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is ethyl 4-hydroxybenzenecarboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-hydroxybenzenecarboximidate;hydrochloride
PubChem CID135442973
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Nameethyl 4-hydroxybenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(O)cc1
InChIInChI=1S/C9H11NO2.ClH/c1-2-12-9(10)7-3-5-8(11)6-4-7;/h3-6,10-11H,2H2,1H3;1H/b10-9-;
InChIKeyVKQSYNIFQPFOQX-KVVVOXFISA-N
XLogP2.18
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-hydroxybenzenecarboximidate;hydrochloride?
The IUPAC name of ethyl 4-hydroxybenzenecarboximidate;hydrochloride (CID 135442973) is ethyl 4-hydroxybenzenecarboximidate;hydrochloride.
What is the SMILES notation for ethyl 4-hydroxybenzenecarboximidate;hydrochloride?
The canonical SMILES for ethyl 4-hydroxybenzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1ccc(O)cc1.
What is the InChIKey of ethyl 4-hydroxybenzenecarboximidate;hydrochloride?
The InChIKey is VKQSYNIFQPFOQX-KVVVOXFISA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c1-2-12-9(10)7-3-5-8(11)6-4-7;/h3-6,10-11H,2H2,1H3;1H/b10-9-;.
What are the key properties of ethyl 4-hydroxybenzenecarboximidate;hydrochloride?
ethyl 4-hydroxybenzenecarboximidate;hydrochloride has a molecular weight of 201.65 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxybenzenecarboximidate;hydrochloride is sourced from PubChem (CID 135442973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).