methyl 3-amino-3-iminopropanoate;hydrochloride

C4H9ClN2O2 — CID 19988776

IUPACmethyl 3-amino-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(\N)CC(=O)OC
InChIInChI=1S/C4H8N2O2.ClH/c1-8-4(7)2-3(5)6;/h2H2,1H3,(H3,5,6);1H
InChIKeyVWAMZARUIDDXJJ-UHFFFAOYSA-N
MW152.58 g/mol
LogP-0.09
Rot. Bonds2

About methyl 3-amino-3-iminopropanoate;hydrochloride

methyl 3-amino-3-iminopropanoate;hydrochloride (PubChem CID 19988776) has the molecular formula C4H9ClN2O2 and a molecular weight of 152.58 g/mol. Its IUPAC name is methyl 3-amino-3-iminopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-iminopropanoate;hydrochloride
PubChem CID19988776
Molecular FormulaC4H9ClN2O2
Molecular Weight152.58 g/mol
Exact Mass152.04
IUPAC Namemethyl 3-amino-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(\N)CC(=O)OC
InChIInChI=1S/C4H8N2O2.ClH/c1-8-4(7)2-3(5)6;/h2H2,1H3,(H3,5,6);1H
InChIKeyVWAMZARUIDDXJJ-UHFFFAOYSA-N
XLogP-0.09
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 5-0.09
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 methyl 3-amino-3-iminopropanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-iminopropanoate;hydrochloride (CID 19988776) is methyl 3-amino-3-iminopropanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-iminopropanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-iminopropanoate;hydrochloride is Cl.[H]/N=C(\N)CC(=O)OC.
What is the InChIKey of methyl 3-amino-3-iminopropanoate;hydrochloride?
The InChIKey is VWAMZARUIDDXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2.ClH/c1-8-4(7)2-3(5)6;/h2H2,1H3,(H3,5,6);1H.
What are the key properties of methyl 3-amino-3-iminopropanoate;hydrochloride?
methyl 3-amino-3-iminopropanoate;hydrochloride has a molecular weight of 152.58 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-iminopropanoate;hydrochloride is sourced from PubChem (CID 19988776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).