ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate

C11H12ClNO2 — CID 100999922

IUPACethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\N)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7H,2,13H2,1H3/b10-7-
InChIKeyTUOKKOLYJIAYRY-YFHOEESVSA-N
MW225.68 g/mol
LogP2.20
Rot. Bonds3

About ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate

ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 100999922) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate
PubChem CID100999922
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Nameethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\N)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7H,2,13H2,1H3/b10-7-
InChIKeyTUOKKOLYJIAYRY-YFHOEESVSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate (CID 100999922) is ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate is CCOC(=O)/C=C(\N)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is TUOKKOLYJIAYRY-YFHOEESVSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7H,2,13H2,1H3/b10-7-.
What are the key properties of ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate?
ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 225.68 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 100999922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).