3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C12H10BrNO3 — CID 138666585

IUPAC3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCOC1=O
InChIInChI=1S/C12H10BrNO3/c13-10-4-1-9(2-5-10)3-6-11(15)14-7-8-17-12(14)16/h1-6H,7-8H2/b6-3+
InChIKeyKLFDTNLNLMJGNQ-ZZXKWVIFSA-N
MW296.12 g/mol
LogP2.44
Rot. Bonds2

About 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 138666585) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID138666585
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCOC1=O
InChIInChI=1S/C12H10BrNO3/c13-10-4-1-9(2-5-10)3-6-11(15)14-7-8-17-12(14)16/h1-6H,7-8H2/b6-3+
InChIKeyKLFDTNLNLMJGNQ-ZZXKWVIFSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.44
H-Bond Donors ≤ 50
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 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 138666585) is 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/c1ccc(Br)cc1)N1CCOC1=O.
What is the InChIKey of 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is KLFDTNLNLMJGNQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-10-4-1-9(2-5-10)3-6-11(15)14-7-8-17-12(14)16/h1-6H,7-8H2/b6-3+.
What are the key properties of 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 296.12 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138666585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).