(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride

C6H12ClNO2 — CID 45358758

IUPAC(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
SMILESCN(C)C/C=C/C(=O)O.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;
InChIKeyUUHNQHFOIVLAQX-BJILWQEISA-N
MW165.62 g/mol
LogP0.61
Rot. Bonds3

About (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride

(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride (PubChem CID 45358758) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
PubChem CID45358758
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
SMILESCN(C)C/C=C/C(=O)O.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;
InChIKeyUUHNQHFOIVLAQX-BJILWQEISA-N
XLogP0.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 50.61
H-Bond Donors ≤ 51
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-(dimethylamino)but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride (CID 45358758) is (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride is CN(C)C/C=C/C(=O)O.Cl.
What is the InChIKey of (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride?
The InChIKey is UUHNQHFOIVLAQX-BJILWQEISA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;.
What are the key properties of (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride?
(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride has a molecular weight of 165.62 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride is sourced from PubChem (CID 45358758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).