ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate

C12H12BrNO3 — CID 86631799

IUPACethyl 3-bromo-2-formamido-3-phenylprop-2-enoate
SMILESCCOC(=O)C(NC=O)=C(Br)c1ccccc1
InChIInChI=1S/C12H12BrNO3/c1-2-17-12(16)11(14-8-15)10(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyDYBARJHSAPIBPR-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.06
Rot. Bonds5

About ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate

ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate (PubChem CID 86631799) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-formamido-3-phenylprop-2-enoate
PubChem CID86631799
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 3-bromo-2-formamido-3-phenylprop-2-enoate
SMILESCCOC(=O)C(NC=O)=C(Br)c1ccccc1
InChIInChI=1S/C12H12BrNO3/c1-2-17-12(16)11(14-8-15)10(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyDYBARJHSAPIBPR-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-chlorophenyl)-2-formamidoprop-2-enoate
CID 74935582
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl (E)-2-bromo-3-chloro-3-phenylprop-2-enoate
CID 100992356
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate
CID 72543001
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
CID 158970570
CID 158970570
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
CID 6332799
CID 6332799

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate (CID 86631799) is ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate is CCOC(=O)C(NC=O)=C(Br)c1ccccc1.
What is the InChIKey of ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate?
The InChIKey is DYBARJHSAPIBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-17-12(16)11(14-8-15)10(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate?
ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate has a molecular weight of 298.14 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate is sourced from PubChem (CID 86631799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).