ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride

C9H15ClN2O2 — CID 155858690

IUPACethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride
SMILESCCOC(=O)C(C)(C)c1cnc[nH]1.Cl
InChIInChI=1S/C9H14N2O2.ClH/c1-4-13-8(12)9(2,3)7-5-10-6-11-7;/h5-6H,4H2,1-3H3,(H,10,11);1H
InChIKeyYPYBYFJPMASDAT-UHFFFAOYSA-N
MW218.68 g/mol
LogP1.67
Rot. Bonds3

About ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride

ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride (PubChem CID 155858690) has the molecular formula C9H15ClN2O2 and a molecular weight of 218.68 g/mol. Its IUPAC name is ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride
PubChem CID155858690
Molecular FormulaC9H15ClN2O2
Molecular Weight218.68 g/mol
Exact Mass218.08
IUPAC Nameethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride
SMILESCCOC(=O)C(C)(C)c1cnc[nH]1.Cl
InChIInChI=1S/C9H14N2O2.ClH/c1-4-13-8(12)9(2,3)7-5-10-6-11-7;/h5-6H,4H2,1-3H3,(H,10,11);1H
InChIKeyYPYBYFJPMASDAT-UHFFFAOYSA-N
XLogP1.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride?
The IUPAC name of ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride (CID 155858690) is ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride.
What is the SMILES notation for ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride?
The canonical SMILES for ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride is CCOC(=O)C(C)(C)c1cnc[nH]1.Cl.
What is the InChIKey of ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride?
The InChIKey is YPYBYFJPMASDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.ClH/c1-4-13-8(12)9(2,3)7-5-10-6-11-7;/h5-6H,4H2,1-3H3,(H,10,11);1H.
What are the key properties of ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride?
ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride has a molecular weight of 218.68 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 155858690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).