ethyl 4-amino-2-chlorobut-2-enoate

C6H10ClNO2 — CID 71426224

IUPACethyl 4-amino-2-chlorobut-2-enoate
SMILESCCOC(=O)C(Cl)=CCN
InChIInChI=1S/C6H10ClNO2/c1-2-10-6(9)5(7)3-4-8/h3H,2,4,8H2,1H3
InChIKeyQAJPAJDCRJRFOV-UHFFFAOYSA-N
MW163.60 g/mol
LogP0.63
Rot. Bonds3

About ethyl 4-amino-2-chlorobut-2-enoate

ethyl 4-amino-2-chlorobut-2-enoate (PubChem CID 71426224) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is ethyl 4-amino-2-chlorobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-amino-2-chlorobut-2-enoate
PubChem CID71426224
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC Nameethyl 4-amino-2-chlorobut-2-enoate
SMILESCCOC(=O)C(Cl)=CCN
InChIInChI=1S/C6H10ClNO2/c1-2-10-6(9)5(7)3-4-8/h3H,2,4,8H2,1H3
InChIKeyQAJPAJDCRJRFOV-UHFFFAOYSA-N
XLogP0.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.60
LogP ≤ 50.63
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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Related Compounds

(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
CID 119098846
sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
CID 23697601
ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
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ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
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ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate
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ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl (E)-2-chloro-3-cyclopentylprop-2-enoate
CID 100936979
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
CID 159370772
CID 159370772
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-chlorobut-2-enoate?
The IUPAC name of ethyl 4-amino-2-chlorobut-2-enoate (CID 71426224) is ethyl 4-amino-2-chlorobut-2-enoate.
What is the SMILES notation for ethyl 4-amino-2-chlorobut-2-enoate?
The canonical SMILES for ethyl 4-amino-2-chlorobut-2-enoate is CCOC(=O)C(Cl)=CCN.
What is the InChIKey of ethyl 4-amino-2-chlorobut-2-enoate?
The InChIKey is QAJPAJDCRJRFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO2/c1-2-10-6(9)5(7)3-4-8/h3H,2,4,8H2,1H3.
What are the key properties of ethyl 4-amino-2-chlorobut-2-enoate?
ethyl 4-amino-2-chlorobut-2-enoate has a molecular weight of 163.60 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-chlorobut-2-enoate is sourced from PubChem (CID 71426224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).