4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride

C8H12ClNO3 — CID 174059484

IUPAC4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride
SMILESCOCCNC(=O)C=C(C)C(=O)Cl
InChIInChI=1S/C8H12ClNO3/c1-6(8(9)12)5-7(11)10-3-4-13-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyPVTNNBOCLVSJIW-UHFFFAOYSA-N
MW205.64 g/mol
LogP0.46
Rot. Bonds5

About 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride

4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride (PubChem CID 174059484) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride
PubChem CID174059484
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride
SMILESCOCCNC(=O)C=C(C)C(=O)Cl
InChIInChI=1S/C8H12ClNO3/c1-6(8(9)12)5-7(11)10-3-4-13-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyPVTNNBOCLVSJIW-UHFFFAOYSA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-oxoacetamide
CID 21031057
2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid
CID 100926423
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923
2,2,2-trichloro-N-(2-methoxyethyl)acetamide
CID 4248140
2-hydroxy-N-(2-methoxyethyl)acetamide
CID 19987818
methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate
CID 177013425
ethane;N-(2-methoxyethyl)propanamide;molecular hydrogen
CID 145484894
5-methoxy-N-(2-methoxyethyl)pentanamide
CID 58281484
N-[4-(2-methoxyethylcarbamoylamino)butyl]acetamide
CID 110415978
(E)-3-(4-acetamidophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 51339871
N-(2-methoxyethyl)-4-(methylamino)butanamide
CID 60841118
4-(3-methoxypropylamino)pent-3-en-2-one
CID 139163309

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride?
The IUPAC name of 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride (CID 174059484) is 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride.
What is the SMILES notation for 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride?
The canonical SMILES for 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride is COCCNC(=O)C=C(C)C(=O)Cl.
What is the InChIKey of 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride?
The InChIKey is PVTNNBOCLVSJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-6(8(9)12)5-7(11)10-3-4-13-2/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride?
4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride has a molecular weight of 205.64 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride is sourced from PubChem (CID 174059484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).