ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate

C12H14BrNO3 — CID 167257342

IUPACethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate
SMILESCCOC(=O)CO/C=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-2-17-12(15)8-16-7-11(14)9-3-5-10(13)6-4-9/h3-7H,2,8,14H2,1H3/b11-7-
InChIKeyXKQKTWNJEVMPSS-XFFZJAGNSA-N
MW300.15 g/mol
LogP2.29
Rot. Bonds5

About ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate

ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate (PubChem CID 167257342) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate
PubChem CID167257342
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate
SMILESCCOC(=O)CO/C=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-2-17-12(15)8-16-7-11(14)9-3-5-10(13)6-4-9/h3-7H,2,8,14H2,1H3/b11-7-
InChIKeyXKQKTWNJEVMPSS-XFFZJAGNSA-N
XLogP2.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate?
The IUPAC name of ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate (CID 167257342) is ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate.
What is the SMILES notation for ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate?
The canonical SMILES for ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate is CCOC(=O)CO/C=C(\N)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate?
The InChIKey is XKQKTWNJEVMPSS-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-17-12(15)8-16-7-11(14)9-3-5-10(13)6-4-9/h3-7H,2,8,14H2,1H3/b11-7-.
What are the key properties of ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate?
ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate has a molecular weight of 300.15 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-2-amino-2-(4-bromophenyl)ethenoxy]acetate is sourced from PubChem (CID 167257342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).