ethyl 2-iminopentanoate;hydrochloride

C7H14ClNO2 — CID 172725136

IUPACethyl 2-iminopentanoate;hydrochloride
SMILESCl.[H]/N=C(\CCC)C(=O)OCC
InChIInChI=1S/C7H13NO2.ClH/c1-3-5-6(8)7(9)10-4-2;/h8H,3-5H2,1-2H3;1H/b8-6+;
InChIKeyHATXWGQZKOKTQL-WVLIHFOGSA-N
MW179.65 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-iminopentanoate;hydrochloride

ethyl 2-iminopentanoate;hydrochloride (PubChem CID 172725136) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is ethyl 2-iminopentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-iminopentanoate;hydrochloride
PubChem CID172725136
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Nameethyl 2-iminopentanoate;hydrochloride
SMILESCl.[H]/N=C(\CCC)C(=O)OCC
InChIInChI=1S/C7H13NO2.ClH/c1-3-5-6(8)7(9)10-4-2;/h8H,3-5H2,1-2H3;1H/b8-6+;
InChIKeyHATXWGQZKOKTQL-WVLIHFOGSA-N
XLogP1.79
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-iminopentanoate;hydrochloride?
The IUPAC name of ethyl 2-iminopentanoate;hydrochloride (CID 172725136) is ethyl 2-iminopentanoate;hydrochloride.
What is the SMILES notation for ethyl 2-iminopentanoate;hydrochloride?
The canonical SMILES for ethyl 2-iminopentanoate;hydrochloride is Cl.[H]/N=C(\CCC)C(=O)OCC.
What is the InChIKey of ethyl 2-iminopentanoate;hydrochloride?
The InChIKey is HATXWGQZKOKTQL-WVLIHFOGSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-3-5-6(8)7(9)10-4-2;/h8H,3-5H2,1-2H3;1H/b8-6+;.
What are the key properties of ethyl 2-iminopentanoate;hydrochloride?
ethyl 2-iminopentanoate;hydrochloride has a molecular weight of 179.65 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iminopentanoate;hydrochloride is sourced from PubChem (CID 172725136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).