ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride

C12H14ClNO3 — CID 135773188

IUPACethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1oc2ccc(C)cc2c1O
InChIInChI=1S/C12H13NO3.ClH/c1-3-15-12(13)11-10(14)8-6-7(2)4-5-9(8)16-11;/h4-6,13-14H,3H2,1-2H3;1H/b13-12-;
InChIKeyKFKZPZSQQUIWRJ-USGGBSEESA-N
MW255.70 g/mol
LogP3.23
Rot. Bonds2

About ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride

ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride (PubChem CID 135773188) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride
PubChem CID135773188
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1oc2ccc(C)cc2c1O
InChIInChI=1S/C12H13NO3.ClH/c1-3-15-12(13)11-10(14)8-6-7(2)4-5-9(8)16-11;/h4-6,13-14H,3H2,1-2H3;1H/b13-12-;
InChIKeyKFKZPZSQQUIWRJ-USGGBSEESA-N
XLogP3.23
TPSA66.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.23
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride?
The IUPAC name of ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride (CID 135773188) is ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride.
What is the SMILES notation for ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride?
The canonical SMILES for ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1oc2ccc(C)cc2c1O.
What is the InChIKey of ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride?
The InChIKey is KFKZPZSQQUIWRJ-USGGBSEESA-N. The full InChI is InChI=1S/C12H13NO3.ClH/c1-3-15-12(13)11-10(14)8-6-7(2)4-5-9(8)16-11;/h4-6,13-14H,3H2,1-2H3;1H/b13-12-;.
What are the key properties of ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride?
ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride has a molecular weight of 255.70 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride is sourced from PubChem (CID 135773188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).