methyl (E)-4-aminobut-2-enoate;hydrochloride

C5H10ClNO2 — CID 14131809

IUPACmethyl (E)-4-aminobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/CN.Cl
InChIInChI=1S/C5H9NO2.ClH/c1-8-5(7)3-2-4-6;/h2-3H,4,6H2,1H3;1H/b3-2+;
InChIKeyZODXXLMRLJVQOP-SQQVDAMQSA-N
MW151.59 g/mol
LogP0.10
Rot. Bonds2

About methyl (E)-4-aminobut-2-enoate;hydrochloride

methyl (E)-4-aminobut-2-enoate;hydrochloride (PubChem CID 14131809) has the molecular formula C5H10ClNO2 and a molecular weight of 151.59 g/mol. Its IUPAC name is methyl (E)-4-aminobut-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-aminobut-2-enoate;hydrochloride
PubChem CID14131809
Molecular FormulaC5H10ClNO2
Molecular Weight151.59 g/mol
Exact Mass151.04
IUPAC Namemethyl (E)-4-aminobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/CN.Cl
InChIInChI=1S/C5H9NO2.ClH/c1-8-5(7)3-2-4-6;/h2-3H,4,6H2,1H3;1H/b3-2+;
InChIKeyZODXXLMRLJVQOP-SQQVDAMQSA-N
XLogP0.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.59
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-aminobut-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-aminobut-2-enoate;hydrochloride (CID 14131809) is methyl (E)-4-aminobut-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-aminobut-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-aminobut-2-enoate;hydrochloride is COC(=O)/C=C/CN.Cl.
What is the InChIKey of methyl (E)-4-aminobut-2-enoate;hydrochloride?
The InChIKey is ZODXXLMRLJVQOP-SQQVDAMQSA-N. The full InChI is InChI=1S/C5H9NO2.ClH/c1-8-5(7)3-2-4-6;/h2-3H,4,6H2,1H3;1H/b3-2+;.
What are the key properties of methyl (E)-4-aminobut-2-enoate;hydrochloride?
methyl (E)-4-aminobut-2-enoate;hydrochloride has a molecular weight of 151.59 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-aminobut-2-enoate;hydrochloride is sourced from PubChem (CID 14131809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).