4-(methylamino)but-2-enoyl chloride

C5H8ClNO — CID 123775248

IUPAC4-(methylamino)but-2-enoyl chloride
SMILESCNCC=CC(=O)Cl
InChIInChI=1S/C5H8ClNO/c1-7-4-2-3-5(6)8/h2-3,7H,4H2,1H3
InChIKeySZBXBNNVZCNBBP-UHFFFAOYSA-N
MW133.58 g/mol
LogP0.53
Rot. Bonds3

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

4-(methylamino)but-2-enoyl chloride (PubChem CID 123775248) has the molecular formula C5H8ClNO and a molecular weight of 133.58 g/mol. Its IUPAC name is 4-(methylamino)but-2-enoyl chloride.

Molecular Properties

Compound Name4-(methylamino)but-2-enoyl chloride
PubChem CID123775248
Molecular FormulaC5H8ClNO
Molecular Weight133.58 g/mol
Exact Mass133.03
IUPAC Name4-(methylamino)but-2-enoyl chloride
SMILESCNCC=CC(=O)Cl
InChIInChI=1S/C5H8ClNO/c1-7-4-2-3-5(6)8/h2-3,7H,4H2,1H3
InChIKeySZBXBNNVZCNBBP-UHFFFAOYSA-N
XLogP0.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.58
LogP ≤ 50.53
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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Related Compounds

(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
(E)-4-chlorobut-2-enoyl chloride
CID 10396911
(Z,2E)-2-ethylidene-5-(methylamino)pent-3-enamide
CID 143480404
4-methoxybut-2-enoyl chloride
CID 54429402
(E)-4-aminobut-2-enoyl chloride;hydrochloride
CID 87207724
4-(methylamino)-4-oxobut-2-enoyl chloride
CID 91428826
(E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane
CID 145078658
(2E)-7-methylocta-2,6-dienoyl chloride
CID 14192462
(E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid
CID 170912285
(E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one
CID 171821761
(E)-4-(methylamino)-N-(4-propan-2-ylcyclohexyl)but-2-enamide
CID 134557623
(E)-4-(methylamino)but-2-en-1-ol
CID 11083838

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)but-2-enoyl chloride?
The IUPAC name of 4-(methylamino)but-2-enoyl chloride (CID 123775248) is 4-(methylamino)but-2-enoyl chloride.
What is the SMILES notation for 4-(methylamino)but-2-enoyl chloride?
The canonical SMILES for 4-(methylamino)but-2-enoyl chloride is CNCC=CC(=O)Cl.
What is the InChIKey of 4-(methylamino)but-2-enoyl chloride?
The InChIKey is SZBXBNNVZCNBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO/c1-7-4-2-3-5(6)8/h2-3,7H,4H2,1H3.
What are the key properties of 4-(methylamino)but-2-enoyl chloride?
4-(methylamino)but-2-enoyl chloride has a molecular weight of 133.58 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)but-2-enoyl chloride is sourced from PubChem (CID 123775248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).