butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate

C10H15Cl2NO3 — CID 86157912

IUPACbutyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate
SMILESCC=C(NC(=O)C(Cl)Cl)C(=O)OCCCC
InChIInChI=1S/C10H15Cl2NO3/c1-3-5-6-16-10(15)7(4-2)13-9(14)8(11)12/h4,8H,3,5-6H2,1-2H3,(H,13,14)
InChIKeyMJRVRWXWAOFIJW-UHFFFAOYSA-N
MW268.14 g/mol
LogP2.15
Rot. Bonds6

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

butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate (PubChem CID 86157912) has the molecular formula C10H15Cl2NO3 and a molecular weight of 268.14 g/mol. Its IUPAC name is butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate.

Molecular Properties

Compound Namebutyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate
PubChem CID86157912
Molecular FormulaC10H15Cl2NO3
Molecular Weight268.14 g/mol
Exact Mass267.04
IUPAC Namebutyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate
SMILESCC=C(NC(=O)C(Cl)Cl)C(=O)OCCCC
InChIInChI=1S/C10H15Cl2NO3/c1-3-5-6-16-10(15)7(4-2)13-9(14)8(11)12/h4,8H,3,5-6H2,1-2H3,(H,13,14)
InChIKeyMJRVRWXWAOFIJW-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate?
The IUPAC name of butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate (CID 86157912) is butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate.
What is the SMILES notation for butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate?
The canonical SMILES for butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate is CC=C(NC(=O)C(Cl)Cl)C(=O)OCCCC.
What is the InChIKey of butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate?
The InChIKey is MJRVRWXWAOFIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2NO3/c1-3-5-6-16-10(15)7(4-2)13-9(14)8(11)12/h4,8H,3,5-6H2,1-2H3,(H,13,14).
What are the key properties of butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate?
butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate has a molecular weight of 268.14 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,2-dichloroacetyl)amino]but-2-enoate is sourced from PubChem (CID 86157912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).