methyl 3-amino-3-methyliminopropanoate;hydrochloride

C5H11ClN2O2 — CID 88616016

IUPACmethyl 3-amino-3-methyliminopropanoate;hydrochloride
SMILESC/N=C(\N)CC(=O)OC.Cl
InChIInChI=1S/C5H10N2O2.ClH/c1-7-4(6)3-5(8)9-2;/h3H2,1-2H3,(H2,6,7);1H
InChIKeyKHHFANKQMGNKMX-UHFFFAOYSA-N
MW166.61 g/mol
LogP-0.04
Rot. Bonds2

About methyl 3-amino-3-methyliminopropanoate;hydrochloride

methyl 3-amino-3-methyliminopropanoate;hydrochloride (PubChem CID 88616016) has the molecular formula C5H11ClN2O2 and a molecular weight of 166.61 g/mol. Its IUPAC name is methyl 3-amino-3-methyliminopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-methyliminopropanoate;hydrochloride
PubChem CID88616016
Molecular FormulaC5H11ClN2O2
Molecular Weight166.61 g/mol
Exact Mass166.05
IUPAC Namemethyl 3-amino-3-methyliminopropanoate;hydrochloride
SMILESC/N=C(\N)CC(=O)OC.Cl
InChIInChI=1S/C5H10N2O2.ClH/c1-7-4(6)3-5(8)9-2;/h3H2,1-2H3,(H2,6,7);1H
InChIKeyKHHFANKQMGNKMX-UHFFFAOYSA-N
XLogP-0.04
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
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 methyl 3-amino-3-methyliminopropanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-methyliminopropanoate;hydrochloride (CID 88616016) is methyl 3-amino-3-methyliminopropanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-methyliminopropanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-methyliminopropanoate;hydrochloride is C/N=C(\N)CC(=O)OC.Cl.
What is the InChIKey of methyl 3-amino-3-methyliminopropanoate;hydrochloride?
The InChIKey is KHHFANKQMGNKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2.ClH/c1-7-4(6)3-5(8)9-2;/h3H2,1-2H3,(H2,6,7);1H.
What are the key properties of methyl 3-amino-3-methyliminopropanoate;hydrochloride?
methyl 3-amino-3-methyliminopropanoate;hydrochloride has a molecular weight of 166.61 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-methyliminopropanoate;hydrochloride is sourced from PubChem (CID 88616016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).