ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride

C10H14ClNO3 — CID 22996228

IUPACethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cccc(C(O)O)c1
InChIInChI=1S/C10H13NO3.ClH/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13;/h3-6,10-13H,2H2,1H3;1H/b11-9-;
InChIKeyOTXHSKKTPINTDI-KSIDEHCFSA-N
MW231.68 g/mol
LogP1.45
Rot. Bonds3

About ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride

ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride (PubChem CID 22996228) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride
PubChem CID22996228
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Nameethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cccc(C(O)O)c1
InChIInChI=1S/C10H13NO3.ClH/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13;/h3-6,10-13H,2H2,1H3;1H/b11-9-;
InChIKeyOTXHSKKTPINTDI-KSIDEHCFSA-N
XLogP1.45
TPSA73.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(C-ethoxycarbonimidoyl)phenyl]boronic acid
CID 55266619
ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
ethyl 3-(2-bromoacetyl)benzenecarboximidate
CID 13318672
ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride
CID 70618744
ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
CID 70566768
ethyl 3-fluoro-4-hydroxybenzenecarboximidate
CID 136810245
ethane;ethyl 3,5-dimethylbenzenecarboximidate
CID 145326468
ethyl 3-pyrazol-1-ylbenzenecarboximidate
CID 175336696
ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
CID 10786513
ethyl 1H-pyrrole-3-carboximidate
CID 136970008
3-butan-2-ylbenzenecarboximidamide
CID 129164232
2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
CID 165357218

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride?
The IUPAC name of ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride (CID 22996228) is ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride.
What is the SMILES notation for ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride?
The canonical SMILES for ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1cccc(C(O)O)c1.
What is the InChIKey of ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride?
The InChIKey is OTXHSKKTPINTDI-KSIDEHCFSA-N. The full InChI is InChI=1S/C10H13NO3.ClH/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13;/h3-6,10-13H,2H2,1H3;1H/b11-9-;.
What are the key properties of ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride?
ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride is sourced from PubChem (CID 22996228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).