ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride

C8H16ClNO3 — CID 13451608

IUPACethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride
SMILESCl.[H]/N=C(\OCC)C(C)C(=O)OCC
InChIInChI=1S/C8H15NO3.ClH/c1-4-11-7(9)6(3)8(10)12-5-2;/h6,9H,4-5H2,1-3H3;1H/b9-7-;
InChIKeyRPURFEQCQDXDHW-VILQZVERSA-N
MW209.67 g/mol
LogP1.62
Rot. Bonds4

About ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride

ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride (PubChem CID 13451608) has the molecular formula C8H16ClNO3 and a molecular weight of 209.67 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride
PubChem CID13451608
Molecular FormulaC8H16ClNO3
Molecular Weight209.67 g/mol
Exact Mass209.08
IUPAC Nameethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride
SMILESCl.[H]/N=C(\OCC)C(C)C(=O)OCC
InChIInChI=1S/C8H15NO3.ClH/c1-4-11-7(9)6(3)8(10)12-5-2;/h6,9H,4-5H2,1-3H3;1H/b9-7-;
InChIKeyRPURFEQCQDXDHW-VILQZVERSA-N
XLogP1.62
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.67
LogP ≤ 51.62
H-Bond Donors ≤ 51
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-ethoxy-3-imino-2-methylpropanoate;hydrochloride?
The IUPAC name of ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride (CID 13451608) is ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride.
What is the SMILES notation for ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride?
The canonical SMILES for ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride is Cl.[H]/N=C(\OCC)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride?
The InChIKey is RPURFEQCQDXDHW-VILQZVERSA-N. The full InChI is InChI=1S/C8H15NO3.ClH/c1-4-11-7(9)6(3)8(10)12-5-2;/h6,9H,4-5H2,1-3H3;1H/b9-7-;.
What are the key properties of ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride?
ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride has a molecular weight of 209.67 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 13451608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).