methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate

C7H10ClNO3 — CID 19166642

IUPACmethyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC(=O)CCl
InChIInChI=1S/C7H10ClNO3/c1-5(3-7(11)12-2)9-6(10)4-8/h3H,4H2,1-2H3,(H,9,10)/b5-3+
InChIKeyBUHUYFGVKFEKMD-HWKANZROSA-N
MW191.61 g/mol
LogP0.42
Rot. Bonds3

About methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate

methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate (PubChem CID 19166642) has the molecular formula C7H10ClNO3 and a molecular weight of 191.61 g/mol. Its IUPAC name is methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate
PubChem CID19166642
Molecular FormulaC7H10ClNO3
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Namemethyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC(=O)CCl
InChIInChI=1S/C7H10ClNO3/c1-5(3-7(11)12-2)9-6(10)4-8/h3H,4H2,1-2H3,(H,9,10)/b5-3+
InChIKeyBUHUYFGVKFEKMD-HWKANZROSA-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'}

Analyze methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate (CID 19166642) is methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate is COC(=O)/C=C(\C)NC(=O)CCl.
What is the InChIKey of methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate?
The InChIKey is BUHUYFGVKFEKMD-HWKANZROSA-N. The full InChI is InChI=1S/C7H10ClNO3/c1-5(3-7(11)12-2)9-6(10)4-8/h3H,4H2,1-2H3,(H,9,10)/b5-3+.
What are the key properties of methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate?
methyl (E)-3-[(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 (E)-3-[(2-chloroacetyl)amino]but-2-enoate is sourced from PubChem (CID 19166642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).