methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate

C12H13Cl2NO2 — CID 163388141

IUPACmethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate
SMILESCCN/C(=C\C(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c1-3-15-11(7-12(16)17-2)8-4-5-9(13)10(14)6-8/h4-7,15H,3H2,1-2H3/b11-7-
InChIKeyOXTNBPGIDUELTJ-XFFZJAGNSA-N
MW274.15 g/mol
LogP3.12
Rot. Bonds4

About methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate

methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate (PubChem CID 163388141) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate
PubChem CID163388141
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate
SMILESCCN/C(=C\C(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c1-3-15-11(7-12(16)17-2)8-4-5-9(13)10(14)6-8/h4-7,15H,3H2,1-2H3/b11-7-
InChIKeyOXTNBPGIDUELTJ-XFFZJAGNSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.12
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 methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate (CID 163388141) is methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate is CCN/C(=C\C(=O)OC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate?
The InChIKey is OXTNBPGIDUELTJ-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-3-15-11(7-12(16)17-2)8-4-5-9(13)10(14)6-8/h4-7,15H,3H2,1-2H3/b11-7-.
What are the key properties of methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate?
methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate has a molecular weight of 274.15 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate is sourced from PubChem (CID 163388141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).