ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate

C14H17BrClNO2 — CID 134837256

IUPACethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate
SMILESCCOC(=O)/C(=C(\N)CCCCl)c1ccccc1Br
InChIInChI=1S/C14H17BrClNO2/c1-2-19-14(18)13(12(17)8-5-9-16)10-6-3-4-7-11(10)15/h3-4,6-7H,2,5,8-9,17H2,1H3/b13-12-
InChIKeyZKECWDLAWBTSQU-SEYXRHQNSA-N
MW346.65 g/mol
LogP3.70
Rot. Bonds6

About ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate

ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate (PubChem CID 134837256) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate
PubChem CID134837256
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Nameethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate
SMILESCCOC(=O)/C(=C(\N)CCCCl)c1ccccc1Br
InChIInChI=1S/C14H17BrClNO2/c1-2-19-14(18)13(12(17)8-5-9-16)10-6-3-4-7-11(10)15/h3-4,6-7H,2,5,8-9,17H2,1H3/b13-12-
InChIKeyZKECWDLAWBTSQU-SEYXRHQNSA-N
XLogP3.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 122213996
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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate (CID 134837256) is ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate is CCOC(=O)/C(=C(\N)CCCCl)c1ccccc1Br.
What is the InChIKey of ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate?
The InChIKey is ZKECWDLAWBTSQU-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-2-19-14(18)13(12(17)8-5-9-16)10-6-3-4-7-11(10)15/h3-4,6-7H,2,5,8-9,17H2,1H3/b13-12-.
What are the key properties of ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate?
ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate has a molecular weight of 346.65 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-(2-bromophenyl)-6-chlorohex-2-enoate is sourced from PubChem (CID 134837256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).