ethyl (E)-2-(2-bromoanilino)pent-2-enoate

C13H16BrNO2 — CID 135042134

IUPACethyl (E)-2-(2-bromoanilino)pent-2-enoate
SMILESCC/C=C(/Nc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C13H16BrNO2/c1-3-7-12(13(16)17-4-2)15-11-9-6-5-8-10(11)14/h5-9,15H,3-4H2,1-2H3/b12-7+
InChIKeySFYOLFBSGXTDLR-KPKJPENVSA-N
MW298.18 g/mol
LogP3.72
Rot. Bonds5

About ethyl (E)-2-(2-bromoanilino)pent-2-enoate

ethyl (E)-2-(2-bromoanilino)pent-2-enoate (PubChem CID 135042134) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is ethyl (E)-2-(2-bromoanilino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-bromoanilino)pent-2-enoate
PubChem CID135042134
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nameethyl (E)-2-(2-bromoanilino)pent-2-enoate
SMILESCC/C=C(/Nc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C13H16BrNO2/c1-3-7-12(13(16)17-4-2)15-11-9-6-5-8-10(11)14/h5-9,15H,3-4H2,1-2H3/b12-7+
InChIKeySFYOLFBSGXTDLR-KPKJPENVSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.72
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 (E)-2-(2-bromoanilino)pent-2-enoate?
The IUPAC name of ethyl (E)-2-(2-bromoanilino)pent-2-enoate (CID 135042134) is ethyl (E)-2-(2-bromoanilino)pent-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2-bromoanilino)pent-2-enoate?
The canonical SMILES for ethyl (E)-2-(2-bromoanilino)pent-2-enoate is CC/C=C(/Nc1ccccc1Br)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(2-bromoanilino)pent-2-enoate?
The InChIKey is SFYOLFBSGXTDLR-KPKJPENVSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-7-12(13(16)17-4-2)15-11-9-6-5-8-10(11)14/h5-9,15H,3-4H2,1-2H3/b12-7+.
What are the key properties of ethyl (E)-2-(2-bromoanilino)pent-2-enoate?
ethyl (E)-2-(2-bromoanilino)pent-2-enoate has a molecular weight of 298.18 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2-bromoanilino)pent-2-enoate is sourced from PubChem (CID 135042134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).