methyl (E)-2-acetamido-3-chloroprop-2-enoate

C6H8ClNO3 — CID 6165938

IUPACmethyl (E)-2-acetamido-3-chloroprop-2-enoate
SMILESCOC(=O)/C(=C\Cl)NC(C)=O
InChIInChI=1S/C6H8ClNO3/c1-4(9)8-5(3-7)6(10)11-2/h3H,1-2H3,(H,8,9)/b5-3+
InChIKeyZRKWYVBZXVWMGX-HWKANZROSA-N
MW177.59 g/mol
LogP0.38
Rot. Bonds2

About methyl (E)-2-acetamido-3-chloroprop-2-enoate

methyl (E)-2-acetamido-3-chloroprop-2-enoate (PubChem CID 6165938) has the molecular formula C6H8ClNO3 and a molecular weight of 177.59 g/mol. Its IUPAC name is methyl (E)-2-acetamido-3-chloroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetamido-3-chloroprop-2-enoate
PubChem CID6165938
Molecular FormulaC6H8ClNO3
Molecular Weight177.59 g/mol
Exact Mass177.02
IUPAC Namemethyl (E)-2-acetamido-3-chloroprop-2-enoate
SMILESCOC(=O)/C(=C\Cl)NC(C)=O
InChIInChI=1S/C6H8ClNO3/c1-4(9)8-5(3-7)6(10)11-2/h3H,1-2H3,(H,8,9)/b5-3+
InChIKeyZRKWYVBZXVWMGX-HWKANZROSA-N
XLogP0.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetamido-3-chloroprop-2-enoate?
The IUPAC name of methyl (E)-2-acetamido-3-chloroprop-2-enoate (CID 6165938) is methyl (E)-2-acetamido-3-chloroprop-2-enoate.
What is the SMILES notation for methyl (E)-2-acetamido-3-chloroprop-2-enoate?
The canonical SMILES for methyl (E)-2-acetamido-3-chloroprop-2-enoate is COC(=O)/C(=C\Cl)NC(C)=O.
What is the InChIKey of methyl (E)-2-acetamido-3-chloroprop-2-enoate?
The InChIKey is ZRKWYVBZXVWMGX-HWKANZROSA-N. The full InChI is InChI=1S/C6H8ClNO3/c1-4(9)8-5(3-7)6(10)11-2/h3H,1-2H3,(H,8,9)/b5-3+.
What are the key properties of methyl (E)-2-acetamido-3-chloroprop-2-enoate?
methyl (E)-2-acetamido-3-chloroprop-2-enoate has a molecular weight of 177.59 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetamido-3-chloroprop-2-enoate is sourced from PubChem (CID 6165938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).