ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate

C11H12BrNO2 — CID 73083926

IUPACethyl 3-amino-3-(2-bromophenyl)prop-2-enoate
SMILESCCOC(=O)C=C(N)c1ccccc1Br
InChIInChI=1S/C11H12BrNO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-7H,2,13H2,1H3
InChIKeyXLYVHAONVWBCQH-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.31
Rot. Bonds3

About ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate

ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate (PubChem CID 73083926) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(2-bromophenyl)prop-2-enoate
PubChem CID73083926
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Nameethyl 3-amino-3-(2-bromophenyl)prop-2-enoate
SMILESCCOC(=O)C=C(N)c1ccccc1Br
InChIInChI=1S/C11H12BrNO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-7H,2,13H2,1H3
InChIKeyXLYVHAONVWBCQH-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.31
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 3-amino-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate (CID 73083926) is ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate is CCOC(=O)C=C(N)c1ccccc1Br.
What is the InChIKey of ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is XLYVHAONVWBCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-7H,2,13H2,1H3.
What are the key properties of ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate?
ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 270.13 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 73083926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).