dimethylamino 4-chloro-2,3-dimethylbut-2-enoate

C8H14ClNO2 — CID 57124176

IUPACdimethylamino 4-chloro-2,3-dimethylbut-2-enoate
SMILESCC(CCl)=C(C)C(=O)ON(C)C
InChIInChI=1S/C8H14ClNO2/c1-6(5-9)7(2)8(11)12-10(3)4/h5H2,1-4H3
InChIKeyDVMVATRASADSKM-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.58
Rot. Bonds3

About dimethylamino 4-chloro-2,3-dimethylbut-2-enoate

dimethylamino 4-chloro-2,3-dimethylbut-2-enoate (PubChem CID 57124176) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is dimethylamino 4-chloro-2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Namedimethylamino 4-chloro-2,3-dimethylbut-2-enoate
PubChem CID57124176
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Namedimethylamino 4-chloro-2,3-dimethylbut-2-enoate
SMILESCC(CCl)=C(C)C(=O)ON(C)C
InChIInChI=1S/C8H14ClNO2/c1-6(5-9)7(2)8(11)12-10(3)4/h5H2,1-4H3
InChIKeyDVMVATRASADSKM-UHFFFAOYSA-N
XLogP1.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.58
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
chloromethane;dimethylamino (E)-2-methylbut-2-enoate
CID 88606182
2-chloroacetic acid;N,N-dimethylmethanamine
CID 87770829
dimethylamino 2-methylidenepentanoate
CID 19885812
dimethyl 2-(1-chloropropan-2-ylidene)propanedioate
CID 14714590
[(2-chloroacetyl)-methylamino] acetate
CID 87814077
acetic acid;2-chloroacetic acid
CID 87108271
bis(dimethylamino) carbonate
CID 87610786
dimethylamino (E)-2-ethylbut-2-enoate
CID 158766870
dimethylamino 5-chloro-4-hydroxypentanoate
CID 174746676
1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate
CID 175060878
dimethylamino 2-methyltricos-2-enoate
CID 174950985

Frequently Asked Questions

What is the IUPAC name of dimethylamino 4-chloro-2,3-dimethylbut-2-enoate?
The IUPAC name of dimethylamino 4-chloro-2,3-dimethylbut-2-enoate (CID 57124176) is dimethylamino 4-chloro-2,3-dimethylbut-2-enoate.
What is the SMILES notation for dimethylamino 4-chloro-2,3-dimethylbut-2-enoate?
The canonical SMILES for dimethylamino 4-chloro-2,3-dimethylbut-2-enoate is CC(CCl)=C(C)C(=O)ON(C)C.
What is the InChIKey of dimethylamino 4-chloro-2,3-dimethylbut-2-enoate?
The InChIKey is DVMVATRASADSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-6(5-9)7(2)8(11)12-10(3)4/h5H2,1-4H3.
What are the key properties of dimethylamino 4-chloro-2,3-dimethylbut-2-enoate?
dimethylamino 4-chloro-2,3-dimethylbut-2-enoate has a molecular weight of 191.66 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino 4-chloro-2,3-dimethylbut-2-enoate is sourced from PubChem (CID 57124176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).