ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride

C9H12ClNO3 — CID 139034333

IUPACethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(O)cc1O
InChIInChI=1S/C9H11NO3.ClH/c1-2-13-9(10)7-4-3-6(11)5-8(7)12;/h3-5,10-12H,2H2,1H3;1H/b10-9-;
InChIKeyVHWWFRGRSKNJGK-KVVVOXFISA-N
MW217.65 g/mol
LogP1.88
Rot. Bonds2

About ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride

ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride (PubChem CID 139034333) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride
PubChem CID139034333
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Nameethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(O)cc1O
InChIInChI=1S/C9H11NO3.ClH/c1-2-13-9(10)7-4-3-6(11)5-8(7)12;/h3-5,10-12H,2H2,1H3;1H/b10-9-;
InChIKeyVHWWFRGRSKNJGK-KVVVOXFISA-N
XLogP1.88
TPSA73.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethoxybenzenecarboximidate;hydrochloride
CID 22721088
2-ethoxyethyl 2-hydroxybenzenecarboximidate
CID 137099078
ethyl 2-bromo-5-fluorobenzenecarboximidate
CID 91755515
ethane;ethyl 3,5-dimethylbenzenecarboximidate
CID 145326468
ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride
CID 22996228
(2,4-dihydroxyphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 23069395
ethyl 3-(2-hydroxy-4-iodophenyl)-3-iminopropanoate
CID 170005335
[3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride
CID 137187105
ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 7198537
[3-(C-ethoxycarbonimidoyl)phenyl]boronic acid
CID 55266619
ethyl 3-bromothiophene-2-carboximidate;hydrochloride
CID 69381580

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride?
The IUPAC name of ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride (CID 139034333) is ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride.
What is the SMILES notation for ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride?
The canonical SMILES for ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1ccc(O)cc1O.
What is the InChIKey of ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride?
The InChIKey is VHWWFRGRSKNJGK-KVVVOXFISA-N. The full InChI is InChI=1S/C9H11NO3.ClH/c1-2-13-9(10)7-4-3-6(11)5-8(7)12;/h3-5,10-12H,2H2,1H3;1H/b10-9-;.
What are the key properties of ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride?
ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride has a molecular weight of 217.65 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dihydroxybenzenecarboximidate;hydrochloride is sourced from PubChem (CID 139034333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).