ethyl 3-amino-3-iminopropanoate;hydrochloride

C5H11ClN2O2 — CID 15555354

IUPACethyl 3-amino-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(\N)CC(=O)OCC
InChIInChI=1S/C5H10N2O2.ClH/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H3,6,7);1H
InChIKeyVOHFLYOSVGWQOS-UHFFFAOYSA-N
MW166.61 g/mol
LogP0.30
Rot. Bonds3

About ethyl 3-amino-3-iminopropanoate;hydrochloride

ethyl 3-amino-3-iminopropanoate;hydrochloride (PubChem CID 15555354) has the molecular formula C5H11ClN2O2 and a molecular weight of 166.61 g/mol. Its IUPAC name is ethyl 3-amino-3-iminopropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-3-iminopropanoate;hydrochloride
PubChem CID15555354
Molecular FormulaC5H11ClN2O2
Molecular Weight166.61 g/mol
Exact Mass166.05
IUPAC Nameethyl 3-amino-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(\N)CC(=O)OCC
InChIInChI=1S/C5H10N2O2.ClH/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H3,6,7);1H
InChIKeyVOHFLYOSVGWQOS-UHFFFAOYSA-N
XLogP0.30
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 50.30
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 3-amino-3-iminopropanoate;hydrochloride?
The IUPAC name of ethyl 3-amino-3-iminopropanoate;hydrochloride (CID 15555354) is ethyl 3-amino-3-iminopropanoate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-3-iminopropanoate;hydrochloride?
The canonical SMILES for ethyl 3-amino-3-iminopropanoate;hydrochloride is Cl.[H]/N=C(\N)CC(=O)OCC.
What is the InChIKey of ethyl 3-amino-3-iminopropanoate;hydrochloride?
The InChIKey is VOHFLYOSVGWQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2.ClH/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H3,6,7);1H.
What are the key properties of ethyl 3-amino-3-iminopropanoate;hydrochloride?
ethyl 3-amino-3-iminopropanoate;hydrochloride has a molecular weight of 166.61 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-iminopropanoate;hydrochloride is sourced from PubChem (CID 15555354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).