methyl 2-[(2-chloroacetyl)amino]but-2-enoate

C7H10ClNO3 — CID 86157903

IUPACmethyl 2-[(2-chloroacetyl)amino]but-2-enoate
SMILESCC=C(NC(=O)CCl)C(=O)OC
InChIInChI=1S/C7H10ClNO3/c1-3-5(7(11)12-2)9-6(10)4-8/h3H,4H2,1-2H3,(H,9,10)
InChIKeyFRDMSQYAOFDFFE-UHFFFAOYSA-N
MW191.61 g/mol
LogP0.42
Rot. Bonds3

About methyl 2-[(2-chloroacetyl)amino]but-2-enoate

methyl 2-[(2-chloroacetyl)amino]but-2-enoate (PubChem CID 86157903) has the molecular formula C7H10ClNO3 and a molecular weight of 191.61 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)amino]but-2-enoate
PubChem CID86157903
Molecular FormulaC7H10ClNO3
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Namemethyl 2-[(2-chloroacetyl)amino]but-2-enoate
SMILESCC=C(NC(=O)CCl)C(=O)OC
InChIInChI=1S/C7H10ClNO3/c1-3-5(7(11)12-2)9-6(10)4-8/h3H,4H2,1-2H3,(H,9,10)
InChIKeyFRDMSQYAOFDFFE-UHFFFAOYSA-N
XLogP0.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)amino]but-2-enoate?
The IUPAC name of methyl 2-[(2-chloroacetyl)amino]but-2-enoate (CID 86157903) is methyl 2-[(2-chloroacetyl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)amino]but-2-enoate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)amino]but-2-enoate is CC=C(NC(=O)CCl)C(=O)OC.
What is the InChIKey of methyl 2-[(2-chloroacetyl)amino]but-2-enoate?
The InChIKey is FRDMSQYAOFDFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3/c1-3-5(7(11)12-2)9-6(10)4-8/h3H,4H2,1-2H3,(H,9,10).
What are the key properties of methyl 2-[(2-chloroacetyl)amino]but-2-enoate?
methyl 2-[(2-chloroacetyl)amino]but-2-enoate has a molecular weight of 191.61 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)amino]but-2-enoate is sourced from PubChem (CID 86157903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).