chloromethane;dimethylamino (E)-2-methylbut-2-enoate

C8H16ClNO2 — CID 88606182

IUPACchloromethane;dimethylamino (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)ON(C)C.CCl
InChIInChI=1S/C7H13NO2.CH3Cl/c1-5-6(2)7(9)10-8(3)4;1-2/h5H,1-4H3;1H3/b6-5+;
InChIKeyGLBWLYQODFAWGO-IPZCTEOASA-N
MW193.67 g/mol
LogP1.83
Rot. Bonds2

About chloromethane;dimethylamino (E)-2-methylbut-2-enoate

chloromethane;dimethylamino (E)-2-methylbut-2-enoate (PubChem CID 88606182) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is chloromethane;dimethylamino (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Namechloromethane;dimethylamino (E)-2-methylbut-2-enoate
PubChem CID88606182
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Namechloromethane;dimethylamino (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)ON(C)C.CCl
InChIInChI=1S/C7H13NO2.CH3Cl/c1-5-6(2)7(9)10-8(3)4;1-2/h5H,1-4H3;1H3/b6-5+;
InChIKeyGLBWLYQODFAWGO-IPZCTEOASA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

chloromethane;dimethylamino 2-methylprop-2-enoate
CID 172778476
[methyl(propyl)amino] 2-methylbut-2-enoate
CID 174771012
dimethylamino (E)-2-ethylbut-2-enoate
CID 158766870
dimethylamino 2-methyltricos-2-enoate
CID 174950985
(dibutylamino) 2-methylbut-2-enoate
CID 174778974
dimethylamino 4-chloro-2,3-dimethylbut-2-enoate
CID 57124176
methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide
CID 91392043
[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate
CID 140987479
dimethylsilyl 2-methylbut-2-enoate
CID 123251992
dimethylamino 2-methylpent-2-enoate;ethyl prop-2-enoate
CID 173160381
bis(dimethylamino) carbonate
CID 87610786
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357

Frequently Asked Questions

What is the IUPAC name of chloromethane;dimethylamino (E)-2-methylbut-2-enoate?
The IUPAC name of chloromethane;dimethylamino (E)-2-methylbut-2-enoate (CID 88606182) is chloromethane;dimethylamino (E)-2-methylbut-2-enoate.
What is the SMILES notation for chloromethane;dimethylamino (E)-2-methylbut-2-enoate?
The canonical SMILES for chloromethane;dimethylamino (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)ON(C)C.CCl.
What is the InChIKey of chloromethane;dimethylamino (E)-2-methylbut-2-enoate?
The InChIKey is GLBWLYQODFAWGO-IPZCTEOASA-N. The full InChI is InChI=1S/C7H13NO2.CH3Cl/c1-5-6(2)7(9)10-8(3)4;1-2/h5H,1-4H3;1H3/b6-5+;.
What are the key properties of chloromethane;dimethylamino (E)-2-methylbut-2-enoate?
chloromethane;dimethylamino (E)-2-methylbut-2-enoate has a molecular weight of 193.67 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;dimethylamino (E)-2-methylbut-2-enoate is sourced from PubChem (CID 88606182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).