methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate

C7H9Cl2NO3 — CID 101032972

IUPACmethyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate
SMILESC/C=C(\NC(=O)C(Cl)Cl)C(=O)OC
InChIInChI=1S/C7H9Cl2NO3/c1-3-4(7(12)13-2)10-6(11)5(8)9/h3,5H,1-2H3,(H,10,11)/b4-3-
InChIKeyBKTDVEPNRHSYCR-ARJAWSKDSA-N
MW226.06 g/mol
LogP0.98
Rot. Bonds3

About methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate

methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate (PubChem CID 101032972) has the molecular formula C7H9Cl2NO3 and a molecular weight of 226.06 g/mol. Its IUPAC name is methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate
PubChem CID101032972
Molecular FormulaC7H9Cl2NO3
Molecular Weight226.06 g/mol
Exact Mass225.00
IUPAC Namemethyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate
SMILESC/C=C(\NC(=O)C(Cl)Cl)C(=O)OC
InChIInChI=1S/C7H9Cl2NO3/c1-3-4(7(12)13-2)10-6(11)5(8)9/h3,5H,1-2H3,(H,10,11)/b4-3-
InChIKeyBKTDVEPNRHSYCR-ARJAWSKDSA-N
XLogP0.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 50.98
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 (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate?
The IUPAC name of methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate (CID 101032972) is methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate is C/C=C(\NC(=O)C(Cl)Cl)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate?
The InChIKey is BKTDVEPNRHSYCR-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H9Cl2NO3/c1-3-4(7(12)13-2)10-6(11)5(8)9/h3,5H,1-2H3,(H,10,11)/b4-3-.
What are the key properties of methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate?
methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate has a molecular weight of 226.06 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(2,2-dichloroacetyl)amino]but-2-enoate is sourced from PubChem (CID 101032972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).