ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate

C11H11Cl2NO2 — CID 54470085

IUPACethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate
SMILESCCOC(=O)C(Cl)=Cc1cc(N)ccc1Cl
InChIInChI=1S/C11H11Cl2NO2/c1-2-16-11(15)10(13)6-7-5-8(14)3-4-9(7)12/h3-6H,2,14H2,1H3
InChIKeyXHSKRFXCWQDSNB-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.07
Rot. Bonds3

About ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate

ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate (PubChem CID 54470085) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate
PubChem CID54470085
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Nameethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate
SMILESCCOC(=O)C(Cl)=Cc1cc(N)ccc1Cl
InChIInChI=1S/C11H11Cl2NO2/c1-2-16-11(15)10(13)6-7-5-8(14)3-4-9(7)12/h3-6H,2,14H2,1H3
InChIKeyXHSKRFXCWQDSNB-UHFFFAOYSA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate
CID 173222617
ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 170377307
ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate
CID 142182518
ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate
CID 173314490
methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate
CID 173282803
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl 3-(2-chlorophenyl)-2-formamidoprop-2-enoate
CID 74935582
ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 54007196
3,4-dichloroaniline;propanoic acid
CID 67914619
2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid
CID 67900266

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate?
The IUPAC name of ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate (CID 54470085) is ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate.
What is the SMILES notation for ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate?
The canonical SMILES for ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate is CCOC(=O)C(Cl)=Cc1cc(N)ccc1Cl.
What is the InChIKey of ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate?
The InChIKey is XHSKRFXCWQDSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c1-2-16-11(15)10(13)6-7-5-8(14)3-4-9(7)12/h3-6H,2,14H2,1H3.
What are the key properties of ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate?
ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate has a molecular weight of 260.12 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate is sourced from PubChem (CID 54470085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).