(E)-2-(methylamino)-4-oxobut-2-enoyl chloride

C5H6ClNO2 — CID 87520773

IUPAC(E)-2-(methylamino)-4-oxobut-2-enoyl chloride
SMILESCN/C(=C/C=O)C(=O)Cl
InChIInChI=1S/C5H6ClNO2/c1-7-4(2-3-8)5(6)9/h2-3,7H,1H3/b4-2+
InChIKeySBFHXQMLJUEMMQ-DUXPYHPUSA-N
MW147.56 g/mol
LogP0.05
Rot. Bonds3

About (E)-2-(methylamino)-4-oxobut-2-enoyl chloride

(E)-2-(methylamino)-4-oxobut-2-enoyl chloride (PubChem CID 87520773) has the molecular formula C5H6ClNO2 and a molecular weight of 147.56 g/mol. Its IUPAC name is (E)-2-(methylamino)-4-oxobut-2-enoyl chloride.

Molecular Properties

Compound Name(E)-2-(methylamino)-4-oxobut-2-enoyl chloride
PubChem CID87520773
Molecular FormulaC5H6ClNO2
Molecular Weight147.56 g/mol
Exact Mass147.01
IUPAC Name(E)-2-(methylamino)-4-oxobut-2-enoyl chloride
SMILESCN/C(=C/C=O)C(=O)Cl
InChIInChI=1S/C5H6ClNO2/c1-7-4(2-3-8)5(6)9/h2-3,7H,1H3/b4-2+
InChIKeySBFHXQMLJUEMMQ-DUXPYHPUSA-N
XLogP0.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.56
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(methylamino)-4-oxobut-2-enoyl chloride?
The IUPAC name of (E)-2-(methylamino)-4-oxobut-2-enoyl chloride (CID 87520773) is (E)-2-(methylamino)-4-oxobut-2-enoyl chloride.
What is the SMILES notation for (E)-2-(methylamino)-4-oxobut-2-enoyl chloride?
The canonical SMILES for (E)-2-(methylamino)-4-oxobut-2-enoyl chloride is CN/C(=C/C=O)C(=O)Cl.
What is the InChIKey of (E)-2-(methylamino)-4-oxobut-2-enoyl chloride?
The InChIKey is SBFHXQMLJUEMMQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H6ClNO2/c1-7-4(2-3-8)5(6)9/h2-3,7H,1H3/b4-2+.
What are the key properties of (E)-2-(methylamino)-4-oxobut-2-enoyl chloride?
(E)-2-(methylamino)-4-oxobut-2-enoyl chloride has a molecular weight of 147.56 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(methylamino)-4-oxobut-2-enoyl chloride is sourced from PubChem (CID 87520773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).