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

C5H6ClNO2 — CID 91428826

IUPAC4-(methylamino)-4-oxobut-2-enoyl chloride
SMILESCNC(=O)C=CC(=O)Cl
InChIInChI=1S/C5H6ClNO2/c1-7-5(9)3-2-4(6)8/h2-3H,1H3,(H,7,9)
InChIKeyYDUAXWZAPKFPMB-UHFFFAOYSA-N
MW147.56 g/mol
LogP0.05
Rot. Bonds2

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

4-(methylamino)-4-oxobut-2-enoyl chloride (PubChem CID 91428826) has the molecular formula C5H6ClNO2 and a molecular weight of 147.56 g/mol. Its IUPAC name is 4-(methylamino)-4-oxobut-2-enoyl chloride.

Molecular Properties

Compound Name4-(methylamino)-4-oxobut-2-enoyl chloride
PubChem CID91428826
Molecular FormulaC5H6ClNO2
Molecular Weight147.56 g/mol
Exact Mass147.01
IUPAC Name4-(methylamino)-4-oxobut-2-enoyl chloride
SMILESCNC(=O)C=CC(=O)Cl
InChIInChI=1S/C5H6ClNO2/c1-7-5(9)3-2-4(6)8/h2-3H,1H3,(H,7,9)
InChIKeyYDUAXWZAPKFPMB-UHFFFAOYSA-N
XLogP0.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-oxobut-2-enoyl chloride?
The IUPAC name of 4-(methylamino)-4-oxobut-2-enoyl chloride (CID 91428826) is 4-(methylamino)-4-oxobut-2-enoyl chloride.
What is the SMILES notation for 4-(methylamino)-4-oxobut-2-enoyl chloride?
The canonical SMILES for 4-(methylamino)-4-oxobut-2-enoyl chloride is CNC(=O)C=CC(=O)Cl.
What is the InChIKey of 4-(methylamino)-4-oxobut-2-enoyl chloride?
The InChIKey is YDUAXWZAPKFPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO2/c1-7-5(9)3-2-4(6)8/h2-3H,1H3,(H,7,9).
What are the key properties of 4-(methylamino)-4-oxobut-2-enoyl chloride?
4-(methylamino)-4-oxobut-2-enoyl chloride has a molecular weight of 147.56 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-oxobut-2-enoyl chloride is sourced from PubChem (CID 91428826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).