ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride

C7H13Cl2N3O — CID 19099228

IUPACethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/Cc1ncc[nH]1)OCC
InChIInChI=1S/C7H11N3O.2ClH/c1-2-11-6(8)5-7-9-3-4-10-7;;/h3-4,8H,2,5H2,1H3,(H,9,10);2*1H/b8-6-;;
InChIKeyIJQPRTJHRYXRMF-OTDBEEGXSA-N
MW226.11 g/mol
LogP1.81
Rot. Bonds3

About ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride

ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride (PubChem CID 19099228) has the molecular formula C7H13Cl2N3O and a molecular weight of 226.11 g/mol. Its IUPAC name is ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride
PubChem CID19099228
Molecular FormulaC7H13Cl2N3O
Molecular Weight226.11 g/mol
Exact Mass225.04
IUPAC Nameethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/Cc1ncc[nH]1)OCC
InChIInChI=1S/C7H11N3O.2ClH/c1-2-11-6(8)5-7-9-3-4-10-7;;/h3-4,8H,2,5H2,1H3,(H,9,10);2*1H/b8-6-;;
InChIKeyIJQPRTJHRYXRMF-OTDBEEGXSA-N
XLogP1.81
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 51.81
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 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride?
The IUPAC name of ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride (CID 19099228) is ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride.
What is the SMILES notation for ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride?
The canonical SMILES for ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride is Cl.Cl.[H]/N=C(/Cc1ncc[nH]1)OCC.
What is the InChIKey of ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride?
The InChIKey is IJQPRTJHRYXRMF-OTDBEEGXSA-N. The full InChI is InChI=1S/C7H11N3O.2ClH/c1-2-11-6(8)5-7-9-3-4-10-7;;/h3-4,8H,2,5H2,1H3,(H,9,10);2*1H/b8-6-;;.
What are the key properties of ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride?
ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride has a molecular weight of 226.11 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-imidazol-2-yl)ethanimidate;dihydrochloride is sourced from PubChem (CID 19099228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).