(E)-4-aminobut-2-enoic acid;hydrochloride

C4H8ClNO2 — CID 86767669

IUPAC(E)-4-aminobut-2-enoic acid;hydrochloride
SMILESCl.NC/C=C/C(=O)O
InChIInChI=1S/C4H7NO2.ClH/c5-3-1-2-4(6)7;/h1-2H,3,5H2,(H,6,7);1H/b2-1+;
InChIKeyASNDYIQICTUCOY-TYYBGVCCSA-N
MW137.57 g/mol
LogP0.01
Rot. Bonds2

About (E)-4-aminobut-2-enoic acid;hydrochloride

(E)-4-aminobut-2-enoic acid;hydrochloride (PubChem CID 86767669) has the molecular formula C4H8ClNO2 and a molecular weight of 137.57 g/mol. Its IUPAC name is (E)-4-aminobut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-aminobut-2-enoic acid;hydrochloride
PubChem CID86767669
Molecular FormulaC4H8ClNO2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Name(E)-4-aminobut-2-enoic acid;hydrochloride
SMILESCl.NC/C=C/C(=O)O
InChIInChI=1S/C4H7NO2.ClH/c5-3-1-2-4(6)7;/h1-2H,3,5H2,(H,6,7);1H/b2-1+;
InChIKeyASNDYIQICTUCOY-TYYBGVCCSA-N
XLogP0.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-4-aminobut-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-aminobut-2-enoic acid;hydrochloride (CID 86767669) is (E)-4-aminobut-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-aminobut-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-aminobut-2-enoic acid;hydrochloride is Cl.NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-aminobut-2-enoic acid;hydrochloride?
The InChIKey is ASNDYIQICTUCOY-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H7NO2.ClH/c5-3-1-2-4(6)7;/h1-2H,3,5H2,(H,6,7);1H/b2-1+;.
What are the key properties of (E)-4-aminobut-2-enoic acid;hydrochloride?
(E)-4-aminobut-2-enoic acid;hydrochloride has a molecular weight of 137.57 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-aminobut-2-enoic acid;hydrochloride is sourced from PubChem (CID 86767669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).